3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide

C18H22N6O3S — CID 90331814

IUPAC3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C18H22N6O3S/c1-28(26,27)23-11-8-18(7-10-19,9-12-23)24-13-15(16(20)25)17(22-24)21-14-5-3-2-4-6-14/h2-6,13H,7-9,11-12H2,1H3,(H2,20,25)(H,21,22)
InChIKeyNNBHPTYDDFGDIX-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.39
Rot. Bonds6

About 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 90331814) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
PubChem CID90331814
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C18H22N6O3S/c1-28(26,27)23-11-8-18(7-10-19,9-12-23)24-13-15(16(20)25)17(22-24)21-14-5-3-2-4-6-14/h2-6,13H,7-9,11-12H2,1H3,(H2,20,25)(H,21,22)
InChIKeyNNBHPTYDDFGDIX-UHFFFAOYSA-N
XLogP1.39
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
1-[4-(Cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534528
tert-Butyl 4-(4-carbamoyl-3-{[4-(methylsulfonyl)phenyl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 71534822
tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
Tert-butyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536250
Tert-butyl 4-[4-carbamoyl-3-(4-cyanoanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536252
1-[4-(Cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538758
Methyl 4-(4-carbamoyl-3-(4-(trifluoromethylsulfonyl)phenylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729404
1-[4-(Cyanomethyl)-1-(cyclopropylcarbonyl)piperidin-4-yl]-3-(phenylamino)-1H-pyrazole-4-carboxamide
CID 86729415

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide (CID 90331814) is 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide is CS(=O)(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is NNBHPTYDDFGDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-28(26,27)23-11-8-18(7-10-19,9-12-23)24-13-15(16(20)25)17(22-24)21-14-5-3-2-4-6-14/h2-6,13H,7-9,11-12H2,1H3,(H2,20,25)(H,21,22).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-methylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90331814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).