[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine

C106H131Cl2F3N28O16S — CID 167556998

IUPAC[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine
SMILESC.CO.CS(=O)(=O)OCC1(C#N)CC1.Cc1cnc(Cl)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.Nc1cnn(C2CCN(C(=O)C3CC3)CC2)c1.O=C(C1CC1)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=C(Cl)C1CC1.O=[N+]([O-])c1cnn(C2CCNCC2)c1
InChIInChI=1S/C28H30FN7O2.C23H25FN6O2.C12H16N4O3.C12H18N4O.C11H8ClFN2O.C8H12N4O2.C6H9NO3S.C4H5ClO.CH4O.CH4/c1-18-13-31-27(34-25(18)20-4-5-24(23(29)12-20)38-17-28(16-30)8-9-28)33-21-14-32-36(15-21)22-6-10-35(11-7-22)26(37)19-2-3-19;1-14-11-25-23(28-21(14)16-4-5-20(31)19(24)10-16)27-17-12-26-30(13-17)18-6-8-29(9-7-18)22(32)15-2-3-15;17-12(9-1-2-9)14-5-3-10(4-6-14)15-8-11(7-13-15)16(18)19;13-10-7-14-16(8-10)11-3-5-15(6-4-11)12(17)9-1-2-9;1-6-5-14-11(12)15-10(6)7-2-3-9(16)8(13)4-7;13-12(14)8-5-10-11(6-8)7-1-3-9-4-2-7;1-11(8,9)10-5-6(4-7)2-3-6;5-4(6)3-1-2-3;1-2;/h4-5,12-15,19,22H,2-3,6-11,17H2,1H3,(H,31,33,34);4-5,10-13,15,18,31H,2-3,6-9H2,1H3,(H,25,27,28);7-10H,1-6H2;7-9,11H,1-6,13H2;2-5,16H,1H3;5-7,9H,1-4H2;2-3,5H2,1H3;3H,1-2H2;2H,1H3;1H4
InChIKeyDDFYVCBTOCYVNY-UHFFFAOYSA-N
MW2213.36 g/mol
LogP16.34
Rot. Bonds25

About [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine

[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine (PubChem CID 167556998) has the molecular formula C106H131Cl2F3N28O16S and a molecular weight of 2213.36 g/mol. Its IUPAC name is [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine.

Molecular Properties

Compound Name[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine
PubChem CID167556998
Molecular FormulaC106H131Cl2F3N28O16S
Molecular Weight2213.36 g/mol
Exact Mass2210.93
IUPAC Name[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine
SMILESC.CO.CS(=O)(=O)OCC1(C#N)CC1.Cc1cnc(Cl)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.Nc1cnn(C2CCN(C(=O)C3CC3)CC2)c1.O=C(C1CC1)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=C(Cl)C1CC1.O=[N+]([O-])c1cnn(C2CCNCC2)c1
InChIInChI=1S/C28H30FN7O2.C23H25FN6O2.C12H16N4O3.C12H18N4O.C11H8ClFN2O.C8H12N4O2.C6H9NO3S.C4H5ClO.CH4O.CH4/c1-18-13-31-27(34-25(18)20-4-5-24(23(29)12-20)38-17-28(16-30)8-9-28)33-21-14-32-36(15-21)22-6-10-35(11-7-22)26(37)19-2-3-19;1-14-11-25-23(28-21(14)16-4-5-20(31)19(24)10-16)27-17-12-26-30(13-17)18-6-8-29(9-7-18)22(32)15-2-3-15;17-12(9-1-2-9)14-5-3-10(4-6-14)15-8-11(7-13-15)16(18)19;13-10-7-14-16(8-10)11-3-5-15(6-4-11)12(17)9-1-2-9;1-6-5-14-11(12)15-10(6)7-2-3-9(16)8(13)4-7;13-12(14)8-5-10-11(6-8)7-1-3-9-4-2-7;1-11(8,9)10-5-6(4-7)2-3-6;5-4(6)3-1-2-3;1-2;/h4-5,12-15,19,22H,2-3,6-11,17H2,1H3,(H,31,33,34);4-5,10-13,15,18,31H,2-3,6-9H2,1H3,(H,25,27,28);7-10H,1-6H2;7-9,11H,1-6,13H2;2-5,16H,1H3;5-7,9H,1-4H2;2-3,5H2,1H3;3H,1-2H2;2H,1H3;1H4
InChIKeyDDFYVCBTOCYVNY-UHFFFAOYSA-N
XLogP16.34
TPSA574.01 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002213.36
LogP ≤ 516.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine?
The IUPAC name of [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine (CID 167556998) is [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine.
What is the SMILES notation for [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine?
The canonical SMILES for [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine is C.CO.CS(=O)(=O)OCC1(C#N)CC1.Cc1cnc(Cl)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.Nc1cnn(C2CCN(C(=O)C3CC3)CC2)c1.O=C(C1CC1)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=C(Cl)C1CC1.O=[N+]([O-])c1cnn(C2CCNCC2)c1.
What is the InChIKey of [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine?
The InChIKey is DDFYVCBTOCYVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2.C23H25FN6O2.C12H16N4O3.C12H18N4O.C11H8ClFN2O.C8H12N4O2.C6H9NO3S.C4H5ClO.CH4O.CH4/c1-18-13-31-27(34-25(18)20-4-5-24(23(29)12-20)38-17-28(16-30)8-9-28)33-21-14-32-36(15-21)22-6-10-35(11-7-22)26(37)19-2-3-19;1-14-11-25-23(28-21(14)16-4-5-20(31)19(24)10-16)27-17-12-26-30(13-17)18-6-8-29(9-7-18)22(32)15-2-3-15;17-12(9-1-2-9)14-5-3-10(4-6-14)15-8-11(7-13-15)16(18)19;13-10-7-14-16(8-10)11-3-5-15(6-4-11)12(17)9-1-2-9;1-6-5-14-11(12)15-10(6)7-2-3-9(16)8(13)4-7;13-12(14)8-5-10-11(6-8)7-1-3-9-4-2-7;1-11(8,9)10-5-6(4-7)2-3-6;5-4(6)3-1-2-3;1-2;/h4-5,12-15,19,22H,2-3,6-11,17H2,1H3,(H,31,33,34);4-5,10-13,15,18,31H,2-3,6-9H2,1H3,(H,25,27,28);7-10H,1-6H2;7-9,11H,1-6,13H2;2-5,16H,1H3;5-7,9H,1-4H2;2-3,5H2,1H3;3H,1-2H2;2H,1H3;1H4.
What are the key properties of [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine?
[4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine has a molecular weight of 2213.36 g/mol, XLogP of 16.34, 25 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminopyrazol-1-yl)piperidin-1-yl]-cyclopropylmethanone;4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;cyclopropanecarbonyl chloride;1-[[4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2-fluorophenoxy]methyl]cyclopropane-1-carbonitrile;cyclopropyl-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]methanone;cyclopropyl-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methanone;methane;methanol;4-(4-nitropyrazol-1-yl)piperidine is sourced from PubChem (CID 167556998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).