azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride

C98H130Cl2FFeN21O18S — CID 167616253

IUPACazane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride
SMILESC.C.CC1CCN(C(=O)OCc2ccccc2)CC1.CCC(C)(C)C#N.CS(=O)(=O)Cl.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(O)c(F)c1.Cl.N.Nc1cnn(C2CCN(C(=O)OCc3ccccc3)CC2)c1.O=C(OCc1ccccc1)N1CCC(O)CC1.O=C(OCc1ccccc1)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1cn[nH]c1.[Fe]
InChIInChI=1S/C27H27FN6O3.C16H18N4O4.C16H20N4O2.C14H19NO2.C13H17NO3.C6H11N.C3H3N3O2.CH3ClO2S.2CH4.ClH.Fe.H3N/c1-18-14-29-26(32-25(18)20-7-8-24(35)23(28)13-20)31-21-15-30-34(16-21)22-9-11-33(12-10-22)27(36)37-17-19-5-3-2-4-6-19;21-16(24-12-13-4-2-1-3-5-13)18-8-6-14(7-9-18)19-11-15(10-17-19)20(22)23;17-14-10-18-20(11-14)15-6-8-19(9-7-15)16(21)22-12-13-4-2-1-3-5-13;1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;1-4-6(2,3)5-7;7-6(8)3-1-4-5-2-3;1-5(2,3)4;;;;;/h2-8,13-16,22,35H,9-12,17H2,1H3,(H,29,31,32);1-5,10-11,14H,6-9,12H2;1-5,10-11,15H,6-9,12,17H2;2-6,12H,7-11H2,1H3;1-5,12,15H,6-10H2;4H2,1-3H3;1-2H,(H,4,5);1H3;2*1H4;1H;;1H3
InChIKeyGBJSFYPSOAOVHE-UHFFFAOYSA-N
MW2068.06 g/mol
LogP19.55
Rot. Bonds19

About azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride

azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride (PubChem CID 167616253) has the molecular formula C98H130Cl2FFeN21O18S and a molecular weight of 2068.06 g/mol. Its IUPAC name is azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Nameazane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride
PubChem CID167616253
Molecular FormulaC98H130Cl2FFeN21O18S
Molecular Weight2068.06 g/mol
Exact Mass2065.83
IUPAC Nameazane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride
SMILESC.C.CC1CCN(C(=O)OCc2ccccc2)CC1.CCC(C)(C)C#N.CS(=O)(=O)Cl.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(O)c(F)c1.Cl.N.Nc1cnn(C2CCN(C(=O)OCc3ccccc3)CC2)c1.O=C(OCc1ccccc1)N1CCC(O)CC1.O=C(OCc1ccccc1)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1cn[nH]c1.[Fe]
InChIInChI=1S/C27H27FN6O3.C16H18N4O4.C16H20N4O2.C14H19NO2.C13H17NO3.C6H11N.C3H3N3O2.CH3ClO2S.2CH4.ClH.Fe.H3N/c1-18-14-29-26(32-25(18)20-7-8-24(35)23(28)13-20)31-21-15-30-34(16-21)22-9-11-33(12-10-22)27(36)37-17-19-5-3-2-4-6-19;21-16(24-12-13-4-2-1-3-5-13)18-8-6-14(7-9-18)19-11-15(10-17-19)20(22)23;17-14-10-18-20(11-14)15-6-8-19(9-7-15)16(21)22-12-13-4-2-1-3-5-13;1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;1-4-6(2,3)5-7;7-6(8)3-1-4-5-2-3;1-5(2,3)4;;;;;/h2-8,13-16,22,35H,9-12,17H2,1H3,(H,29,31,32);1-5,10-11,14H,6-9,12H2;1-5,10-11,15H,6-9,12,17H2;2-6,12H,7-11H2,1H3;1-5,12,15H,6-10H2;4H2,1-3H3;1-2H,(H,4,5);1H3;2*1H4;1H;;1H3
InChIKeyGBJSFYPSOAOVHE-UHFFFAOYSA-N
XLogP19.55
TPSA513.34 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002068.06
LogP ≤ 519.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride?
The IUPAC name of azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride (CID 167616253) is azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride.
What is the SMILES notation for azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride?
The canonical SMILES for azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride is C.C.CC1CCN(C(=O)OCc2ccccc2)CC1.CCC(C)(C)C#N.CS(=O)(=O)Cl.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(O)c(F)c1.Cl.N.Nc1cnn(C2CCN(C(=O)OCc3ccccc3)CC2)c1.O=C(OCc1ccccc1)N1CCC(O)CC1.O=C(OCc1ccccc1)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1cn[nH]c1.[Fe].
What is the InChIKey of azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride?
The InChIKey is GBJSFYPSOAOVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3.C16H18N4O4.C16H20N4O2.C14H19NO2.C13H17NO3.C6H11N.C3H3N3O2.CH3ClO2S.2CH4.ClH.Fe.H3N/c1-18-14-29-26(32-25(18)20-7-8-24(35)23(28)13-20)31-21-15-30-34(16-21)22-9-11-33(12-10-22)27(36)37-17-19-5-3-2-4-6-19;21-16(24-12-13-4-2-1-3-5-13)18-8-6-14(7-9-18)19-11-15(10-17-19)20(22)23;17-14-10-18-20(11-14)15-6-8-19(9-7-15)16(21)22-12-13-4-2-1-3-5-13;1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;1-4-6(2,3)5-7;7-6(8)3-1-4-5-2-3;1-5(2,3)4;;;;;/h2-8,13-16,22,35H,9-12,17H2,1H3,(H,29,31,32);1-5,10-11,14H,6-9,12H2;1-5,10-11,15H,6-9,12,17H2;2-6,12H,7-11H2,1H3;1-5,12,15H,6-10H2;4H2,1-3H3;1-2H,(H,4,5);1H3;2*1H4;1H;;1H3.
What are the key properties of azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride?
azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride has a molecular weight of 2068.06 g/mol, XLogP of 19.55, 19 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;benzyl 4-hydroxypiperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;benzyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;2,2-dimethylbutanenitrile;iron;methane;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride is sourced from PubChem (CID 167616253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).