3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid

C25H38N4O5S — CID 11706125

IUPAC3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid
SMILESCC1CC=C(n2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C3CCN(S(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C25H38N4O5S/c1-17-4-8-19(9-5-17)24(30)29(21-12-14-27(15-13-21)35(3,33)34)23-22(25(31)32)16-28(26-23)20-10-6-18(2)7-11-20/h10,16-19,21H,4-9,11-15H2,1-3H3,(H,31,32)
InChIKeyZQGXVRVCHQYGRL-UHFFFAOYSA-N
MW506.67 g/mol
LogP3.83
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid (PubChem CID 11706125) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid
PubChem CID11706125
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid
SMILESCC1CC=C(n2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C3CCN(S(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C25H38N4O5S/c1-17-4-8-19(9-5-17)24(30)29(21-12-14-27(15-13-21)35(3,33)34)23-22(25(31)32)16-28(26-23)20-10-6-18(2)7-11-20/h10,16-19,21H,4-9,11-15H2,1-3H3,(H,31,32)
InChIKeyZQGXVRVCHQYGRL-UHFFFAOYSA-N
XLogP3.83
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazol-4-yl] hydrogen carbonate
CID 69363704
1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
CID 69429980
3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
CID 69435881
1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 11524103
1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
CID 69401073
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
CID 69363158
ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363810
1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69398918
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid
CID 11689334
1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69399295
1-(4-furo[3,2-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198465
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid
CID 69434416

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid (CID 11706125) is 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid is CC1CC=C(n2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C3CCN(S(C)(=O)=O)CC3)n2)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid?
The InChIKey is ZQGXVRVCHQYGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-17-4-8-19(9-5-17)24(30)29(21-12-14-27(15-13-21)35(3,33)34)23-22(25(31)32)16-28(26-23)20-10-6-18(2)7-11-20/h10,16-19,21H,4-9,11-15H2,1-3H3,(H,31,32).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid has a molecular weight of 506.67 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 11706125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).