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

C20H24N6O3S — CID 89462082

IUPAC3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C20H24N6O3S/c21-11-8-20(9-12-25(13-10-20)30(28,29)16-6-7-16)26-14-17(18(22)27)19(24-26)23-15-4-2-1-3-5-15/h1-5,14,16H,6-10,12-13H2,(H2,22,27)(H,23,24)
InChIKeySAWQFILCYMTUTA-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.92
Rot. Bonds7

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

3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462082) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462082
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C20H24N6O3S/c21-11-8-20(9-12-25(13-10-20)30(28,29)16-6-7-16)26-14-17(18(22)27)19(24-26)23-15-4-2-1-3-5-15/h1-5,14,16H,6-10,12-13H2,(H2,22,27)(H,23,24)
InChIKeySAWQFILCYMTUTA-UHFFFAOYSA-N
XLogP1.92
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
1-(4-(Cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)-3-(4-fluorophenylamino)-1H-pyrazole-4-carboxamide
CID 86729417
4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462072
3-Anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89462078
2,2-Difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462093

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide (CID 89462082) is 3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is SAWQFILCYMTUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c21-11-8-20(9-12-25(13-10-20)30(28,29)16-6-7-16)26-14-17(18(22)27)19(24-26)23-15-4-2-1-3-5-15/h1-5,14,16H,6-10,12-13H2,(H2,22,27)(H,23,24).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 1.92, 7 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-cyclopropylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).