ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate

C32H36N4O3 — CID 71198712

IUPACethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3cnc4ccccc4c3)cc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C32H36N4O3/c1-5-39-32(38)28-20-35(34-30(28)36(21(2)3)31(37)24-12-10-22(4)11-13-24)27-16-14-23(15-17-27)26-18-25-8-6-7-9-29(25)33-19-26/h6-9,14-22,24H,5,10-13H2,1-4H3
InChIKeyBENQEGNDIMXNKU-UHFFFAOYSA-N
MW524.67 g/mol
LogP6.83
Rot. Bonds7

About ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate (PubChem CID 71198712) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate
PubChem CID71198712
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Nameethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3cnc4ccccc4c3)cc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C32H36N4O3/c1-5-39-32(38)28-20-35(34-30(28)36(21(2)3)31(37)24-12-10-22(4)11-13-24)27-16-14-23(15-17-27)26-18-25-8-6-7-9-29(25)33-19-26/h6-9,14-22,24H,5,10-13H2,1-4H3
InChIKeyBENQEGNDIMXNKU-UHFFFAOYSA-N
XLogP6.83
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 143433502
ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363944
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
CID 69363419
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(7-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylate
CID 71198581
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate
CID 69364067
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate
CID 69365829
1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 11524103
5-[4-[4-acetyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-1-yl]phenyl]pyridine-2-carboxamide
CID 143433555
1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69398918
[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364006
1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69399295

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate (CID 71198712) is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3cnc4ccccc4c3)cc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate?
The InChIKey is BENQEGNDIMXNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-5-39-32(38)28-20-35(34-30(28)36(21(2)3)31(37)24-12-10-22(4)11-13-24)27-16-14-23(15-17-27)26-18-25-8-6-7-9-29(25)33-19-26/h6-9,14-22,24H,5,10-13H2,1-4H3.
What are the key properties of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate?
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 71198712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).