ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate

C26H29N3O4 — CID 118736030

IUPACethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C26H29N3O4/c1-3-32-25(30)23-17-24(29(28-23)21-14-12-18(2)13-15-21)19-8-7-11-22(16-19)33-26(31)27-20-9-5-4-6-10-20/h7-8,11-17,20H,3-6,9-10H2,1-2H3,(H,27,31)
InChIKeyQZWUZXRKUQRAMF-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.45
Rot. Bonds6

About ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 118736030) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID118736030
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C26H29N3O4/c1-3-32-25(30)23-17-24(29(28-23)21-14-12-18(2)13-15-21)19-8-7-11-22(16-19)33-26(31)27-20-9-5-4-6-10-20/h7-8,11-17,20H,3-6,9-10H2,1-2H3,(H,27,31)
InChIKeyQZWUZXRKUQRAMF-UHFFFAOYSA-N
XLogP5.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(benzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 1251498
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
Ethyl 1-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741256
5-[3-(difluoromethoxy)phenyl]-2-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087925
N-[2-(2,5-Dimethoxyphenyl)ethyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]propanamide
CID 16022638
N-[(2,5-Dimethoxyphenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022720
N-[2-(2,5-Dimethoxyphenyl)ethyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]acetamide
CID 20919845
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 24982004
Ethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate
CID 56673430
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736025
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate
CID 118736026
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
CID 118736027

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 118736030) is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is QZWUZXRKUQRAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-32-25(30)23-17-24(29(28-23)21-14-12-18(2)13-15-21)19-8-7-11-22(16-19)33-26(31)27-20-9-5-4-6-10-20/h7-8,11-17,20H,3-6,9-10H2,1-2H3,(H,27,31).
What are the key properties of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate?
ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118736030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).