1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

C23H29N7O3S — CID 145394791

IUPAC1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESCS(=O)Nc1ccccc1CN1CCC(CC#N)(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CC1
InChIInChI=1S/C23H29N7O3S/c1-34(33)28-19-5-3-2-4-17(19)14-29-12-9-23(8-11-24,10-13-29)30-15-18(20(25)31)21(27-30)26-22(32)16-6-7-16/h2-5,15-16,28H,6-10,12-14H2,1H3,(H2,25,31)(H,26,27,32)
InChIKeyTWJOVGXMRQXIQB-UHFFFAOYSA-N
MW483.60 g/mol
LogP1.94
Rot. Bonds9

About 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (PubChem CID 145394791) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
PubChem CID145394791
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESCS(=O)Nc1ccccc1CN1CCC(CC#N)(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CC1
InChIInChI=1S/C23H29N7O3S/c1-34(33)28-19-5-3-2-4-17(19)14-29-12-9-23(8-11-24,10-13-29)30-15-18(20(25)31)21(27-30)26-22(32)16-6-7-16/h2-5,15-16,28H,6-10,12-14H2,1H3,(H2,25,31)(H,26,27,32)
InChIKeyTWJOVGXMRQXIQB-UHFFFAOYSA-N
XLogP1.94
TPSA146.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 166883184
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
1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159738804
N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 170118176
3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473524
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462829
1-[1-[(3-cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 160575655
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride
CID 157131382
1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
CID 134407652
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462460

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (CID 145394791) is 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is CS(=O)Nc1ccccc1CN1CCC(CC#N)(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The InChIKey is TWJOVGXMRQXIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-34(33)28-19-5-3-2-4-17(19)14-29-12-9-23(8-11-24,10-13-29)30-15-18(20(25)31)21(27-30)26-22(32)16-6-7-16/h2-5,15-16,28H,6-10,12-14H2,1H3,(H2,25,31)(H,26,27,32).
What are the key properties of 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide has a molecular weight of 483.60 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 145394791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).