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

C23H23ClN6O3S — CID 90331845

IUPAC3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H23ClN6O3S/c24-17-5-4-8-19(15-17)34(32,33)29-13-10-23(9-12-25,11-14-29)30-16-20(21(26)31)22(28-30)27-18-6-2-1-3-7-18/h1-8,15-16H,9-11,13-14H2,(H2,26,31)(H,27,28)
InChIKeyRTFTWEZIQMHFQY-UHFFFAOYSA-N
MW499.00 g/mol
LogP3.47
Rot. Bonds7

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

3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 90331845) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID90331845
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H23ClN6O3S/c24-17-5-4-8-19(15-17)34(32,33)29-13-10-23(9-12-25,11-14-29)30-16-20(21(26)31)22(28-30)27-18-6-2-1-3-7-18/h1-8,15-16H,9-11,13-14H2,(H2,26,31)(H,27,28)
InChIKeyRTFTWEZIQMHFQY-UHFFFAOYSA-N
XLogP3.47
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 89462082
CID 89462082
CID 89462217
CID 89462217
CID 89462239
CID 89462239
CID 89462457
CID 89462457
CID 89462576
CID 89462576
CID 89470981
CID 89470981
CID 89473685
CID 89473685
CID 90331637
CID 90331637
CID 90331814
CID 90331814
CID 90367202
CID 90367202
CID 90367217
CID 90367217
CID 90367219
CID 90367219

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 90331845) is 3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is RTFTWEZIQMHFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c24-17-5-4-8-19(15-17)34(32,33)29-13-10-23(9-12-25,11-14-29)30-16-20(21(26)31)22(28-30)27-18-6-2-1-3-7-18/h1-8,15-16H,9-11,13-14H2,(H2,26,31)(H,27,28).
What are the key properties of 3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 499.00 g/mol, XLogP of 3.47, 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-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90331845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).