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

C26H29N3O4 — CID 118736175

IUPACethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H29N3O4/c1-2-32-25(30)23-17-24(29(28-23)18-19-10-5-3-6-11-19)20-12-9-15-22(16-20)33-26(31)27-21-13-7-4-8-14-21/h3,5-6,9-12,15-17,21H,2,4,7-8,13-14,18H2,1H3,(H,27,31)
InChIKeyYBLNEIMTUKFUIH-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.20
Rot. Bonds7

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

ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate (PubChem CID 118736175) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
PubChem CID118736175
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nameethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H29N3O4/c1-2-32-25(30)23-17-24(29(28-23)18-19-10-5-3-6-11-19)20-12-9-15-22(16-20)33-26(31)27-21-13-7-4-8-14-21/h3,5-6,9-12,15-17,21H,2,4,7-8,13-14,18H2,1H3,(H,27,31)
InChIKeyYBLNEIMTUKFUIH-UHFFFAOYSA-N
XLogP5.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
1-methyl-5((3-((S)-phenyl((((R)-quinuclidin-3-yloxy)carbonyl)amino)methyl)phenoxy)-methyl)-1H-pyrazole-3-carboxylic acid
CID 86720830
Ethyl 1-[[3-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741220
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
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-(4-methoxybenzyl)acetamide
CID 16028260
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24982170
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 42601290
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42601313
Ethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate
CID 56673430
Propan-2-yl 1-(3-methoxybenzoyl)indazole-3-carboxylate
CID 56683509

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate (CID 118736175) is ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(Cc2ccccc2)n1.
What is the InChIKey of ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is YBLNEIMTUKFUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-2-32-25(30)23-17-24(29(28-23)18-19-10-5-3-6-11-19)20-12-9-15-22(16-20)33-26(31)27-21-13-7-4-8-14-21/h3,5-6,9-12,15-17,21H,2,4,7-8,13-14,18H2,1H3,(H,27,31).
What are the key properties of ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate?
ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 118736175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).