1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane

C69H84N18O9 — CID 161388617

IUPAC1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane
SMILESN#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(CO)c2ccccc2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(O)c2ccccc2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCNCC1.c1ccc(C2CO2)cc1
InChIInChI=1S/2C23H28N6O3.C15H20N6O2.C8H8O/c24-11-8-23(9-12-28(13-10-23)19(15-30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;24-11-8-23(9-12-28(13-10-23)15-19(30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;16-6-3-15(4-7-18-8-5-15)21-9-11(12(17)22)13(20-21)19-14(23)10-1-2-10;1-2-4-7(5-3-1)8-6-9-8/h2*1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32);9-10,18H,1-5,7-8H2,(H2,17,22)(H,19,20,23);1-5,8H,6H2
InChIKeyVSRGDAVHWGSGBZ-UHFFFAOYSA-N
MW1309.55 g/mol
LogP5.62
Rot. Bonds22

About 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane

1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane (PubChem CID 161388617) has the molecular formula C69H84N18O9 and a molecular weight of 1309.55 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane
PubChem CID161388617
Molecular FormulaC69H84N18O9
Molecular Weight1309.55 g/mol
Exact Mass1308.67
IUPAC Name1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane
SMILESN#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(CO)c2ccccc2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(O)c2ccccc2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCNCC1.c1ccc(C2CO2)cc1
InChIInChI=1S/2C23H28N6O3.C15H20N6O2.C8H8O/c24-11-8-23(9-12-28(13-10-23)19(15-30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;24-11-8-23(9-12-28(13-10-23)15-19(30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;16-6-3-15(4-7-18-8-5-15)21-9-11(12(17)22)13(20-21)19-14(23)10-1-2-10;1-2-4-7(5-3-1)8-6-9-8/h2*1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32);9-10,18H,1-5,7-8H2,(H2,17,22)(H,19,20,23);1-5,8H,6H2
InChIKeyVSRGDAVHWGSGBZ-UHFFFAOYSA-N
XLogP5.62
TPSA412.90 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.55
LogP ≤ 55.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane with MolForge

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Related Compounds

4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 157837328
CID 158605992
CID 158605992
4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)-N-(3,3-difluorocyclobutyl)piperidine-1-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 158874614
1-[1-[[4-[4-[3-[4-[4-Carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-cyanopropyl]phenyl]phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 132100662
N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene
CID 145394917
1-[4-(Cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;cyclopropylmethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 157155926
1-[1-(Cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-hydroxy-3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 157725801
3-(Cyclopropanecarbonylamino)-1-[1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 160848480
1-[4-(Cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 160870568

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane?
The IUPAC name of 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane (CID 161388617) is 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane is N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(CO)c2ccccc2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(O)c2ccccc2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCNCC1.c1ccc(C2CO2)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane?
The InChIKey is VSRGDAVHWGSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28N6O3.C15H20N6O2.C8H8O/c24-11-8-23(9-12-28(13-10-23)19(15-30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;24-11-8-23(9-12-28(13-10-23)15-19(30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;16-6-3-15(4-7-18-8-5-15)21-9-11(12(17)22)13(20-21)19-14(23)10-1-2-10;1-2-4-7(5-3-1)8-6-9-8/h2*1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32);9-10,18H,1-5,7-8H2,(H2,17,22)(H,19,20,23);1-5,8H,6H2.
What are the key properties of 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane?
1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane has a molecular weight of 1309.55 g/mol, XLogP of 5.62, 22 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane is sourced from PubChem (CID 161388617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).