ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate

C29H37N3O3 — CID 126749383

IUPACethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3=CC(C(=O)N(C)C4CCCCC4)CCC3)c2)c1C1CC1
InChIInChI=1S/C29H37N3O3/c1-3-35-29(34)26-19-30-32(27(26)20-15-16-20)25-14-8-10-22(18-25)21-9-7-11-23(17-21)28(33)31(2)24-12-5-4-6-13-24/h8,10,14,17-20,23-24H,3-7,9,11-13,15-16H2,1-2H3
InChIKeyKHNKYGYWYTUJIG-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.90
Rot. Bonds7

About ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate

ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate (PubChem CID 126749383) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate
PubChem CID126749383
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Nameethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3=CC(C(=O)N(C)C4CCCCC4)CCC3)c2)c1C1CC1
InChIInChI=1S/C29H37N3O3/c1-3-35-29(34)26-19-30-32(27(26)20-15-16-20)25-14-8-10-22(18-25)21-9-7-11-23(17-21)28(33)31(2)24-12-5-4-6-13-24/h8,10,14,17-20,23-24H,3-7,9,11-13,15-16H2,1-2H3
InChIKeyKHNKYGYWYTUJIG-UHFFFAOYSA-N
XLogP5.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-cyclopropyl-1-[3-[3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]pyrazole-4-carboxylate
CID 135341113
ethyl 5-cyclopropyl-1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]pyrazole-4-carboxylate
CID 126754558
ethyl 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 63235023
ethyl 5-cyclopropyl-1-[3-[(1R,3R)-3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)cyclohexyl]phenyl]pyrazole-4-carboxylate
CID 129024687
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
ethyl 5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 63235121
ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate
CID 129024850
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
ethyl 5-cyclopropyl-1-(2,3-dimethoxyphenyl)pyrazole-4-carboxylate
CID 22268010
4-[4-[cyclohexyl(methyl)carbamoyl]-5-cyclopropylpyrazol-1-yl]benzoic acid
CID 25005941
ethyl 5-cyclopropyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63274986
5-cyclopropyl-1-[3-[(1R)-3-(dimethylcarbamoyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 139318399

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate (CID 126749383) is ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3=CC(C(=O)N(C)C4CCCCC4)CCC3)c2)c1C1CC1.
What is the InChIKey of ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate?
The InChIKey is KHNKYGYWYTUJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-3-35-29(34)26-19-30-32(27(26)20-15-16-20)25-14-8-10-22(18-25)21-9-7-11-23(17-21)28(33)31(2)24-12-5-4-6-13-24/h8,10,14,17-20,23-24H,3-7,9,11-13,15-16H2,1-2H3.
What are the key properties of ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate?
ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate has a molecular weight of 475.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate is sourced from PubChem (CID 126749383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).