3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C23H29N7O4S — CID 90367217

IUPAC3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)cc3C(N)=O)cc2)CC1
InChIInChI=1S/C23H29N7O4S/c1-16(31)28-10-12-29(13-11-28)35(33,34)19-8-6-18(7-9-19)26-23-20(22(25)32)15-30(27-23)21-5-3-2-4-17(21)14-24/h6-9,15,17,21H,2-5,10-13H2,1H3,(H2,25,32)(H,26,27)/t17-,21+/m1/s1
InChIKeyZGSLXOZKQIOILN-UTKZUKDTSA-N
MW499.60 g/mol
LogP1.83
Rot. Bonds6

About 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 90367217) has the molecular formula C23H29N7O4S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID90367217
Molecular FormulaC23H29N7O4S
Molecular Weight499.60 g/mol
Exact Mass499.20
IUPAC Name3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)cc3C(N)=O)cc2)CC1
InChIInChI=1S/C23H29N7O4S/c1-16(31)28-10-12-29(13-11-28)35(33,34)19-8-6-18(7-9-19)26-23-20(22(25)32)15-30(27-23)21-5-3-2-4-17(21)14-24/h6-9,15,17,21H,2-5,10-13H2,1H3,(H2,25,32)(H,26,27)/t17-,21+/m1/s1
InChIKeyZGSLXOZKQIOILN-UTKZUKDTSA-N
XLogP1.83
TPSA154.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 90367217) is 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)cc3C(N)=O)cc2)CC1.
What is the InChIKey of 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is ZGSLXOZKQIOILN-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H29N7O4S/c1-16(31)28-10-12-29(13-11-28)35(33,34)19-8-6-18(7-9-19)26-23-20(22(25)32)15-30(27-23)21-5-3-2-4-17(21)14-24/h6-9,15,17,21H,2-5,10-13H2,1H3,(H2,25,32)(H,26,27)/t17-,21+/m1/s1.
What are the key properties of 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90367217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).