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

C23H24N6O3S — CID 89462239

IUPAC3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H24N6O3S/c24-14-11-23(12-15-28(16-13-23)33(31,32)19-9-5-2-6-10-19)29-17-20(21(25)30)22(27-29)26-18-7-3-1-4-8-18/h1-10,17H,11-13,15-16H2,(H2,25,30)(H,26,27)
InChIKeyFVOCFCCGXLPFHC-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.82
Rot. Bonds7

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

3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462239) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462239
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H24N6O3S/c24-14-11-23(12-15-28(16-13-23)33(31,32)19-9-5-2-6-10-19)29-17-20(21(25)30)22(27-29)26-18-7-3-1-4-8-18/h1-10,17H,11-13,15-16H2,(H2,25,30)(H,26,27)
InChIKeyFVOCFCCGXLPFHC-UHFFFAOYSA-N
XLogP2.82
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462239) is 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is FVOCFCCGXLPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c24-14-11-23(12-15-28(16-13-23)33(31,32)19-9-5-2-6-10-19)29-17-20(21(25)30)22(27-29)26-18-7-3-1-4-8-18/h1-10,17H,11-13,15-16H2,(H2,25,30)(H,26,27).
What are the key properties of 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).