ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate

C26H35N3O3 — CID 71198459

IUPACethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1N(C(=O)C1CCC(C)CC1)C1CCCC1
InChIInChI=1S/C26H35N3O3/c1-3-32-26(31)23-18-28(17-20-9-5-4-6-10-20)27-24(23)29(22-11-7-8-12-22)25(30)21-15-13-19(2)14-16-21/h4-6,9-10,18-19,21-22H,3,7-8,11-17H2,1-2H3
InChIKeyUQFCTPWXTKHMTD-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.21
Rot. Bonds7

About ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate

ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate (PubChem CID 71198459) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate
PubChem CID71198459
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nameethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1N(C(=O)C1CCC(C)CC1)C1CCCC1
InChIInChI=1S/C26H35N3O3/c1-3-32-26(31)23-18-28(17-20-9-5-4-6-10-20)27-24(23)29(22-11-7-8-12-22)25(30)21-15-13-19(2)14-16-21/h4-6,9-10,18-19,21-22H,3,7-8,11-17H2,1-2H3
InChIKeyUQFCTPWXTKHMTD-UHFFFAOYSA-N
XLogP5.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
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CID 69397449
ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate
CID 22101099
ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate
CID 69420993
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
CID 69399686
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate
CID 69365829
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
CID 69363419
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate (CID 71198459) is ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1N(C(=O)C1CCC(C)CC1)C1CCCC1.
What is the InChIKey of ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate?
The InChIKey is UQFCTPWXTKHMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-3-32-26(31)23-18-28(17-20-9-5-4-6-10-20)27-24(23)29(22-11-7-8-12-22)25(30)21-15-13-19(2)14-16-21/h4-6,9-10,18-19,21-22H,3,7-8,11-17H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate?
ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate is sourced from PubChem (CID 71198459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).