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

C25H27N3O4 — CID 118736027

IUPACethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H27N3O4/c1-2-31-24(29)22-17-23(28(27-22)20-13-7-4-8-14-20)18-10-9-15-21(16-18)32-25(30)26-19-11-5-3-6-12-19/h4,7-10,13-17,19H,2-3,5-6,11-12H2,1H3,(H,26,30)
InChIKeyYNVZNNYDSSGETQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.14
Rot. Bonds6

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

ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 118736027) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
PubChem CID118736027
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H27N3O4/c1-2-31-24(29)22-17-23(28(27-22)20-13-7-4-8-14-20)18-10-9-15-21(16-18)32-25(30)26-19-11-5-3-6-12-19/h4,7-10,13-17,19H,2-3,5-6,11-12H2,1H3,(H,26,30)
InChIKeyYNVZNNYDSSGETQ-UHFFFAOYSA-N
XLogP5.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 750186
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Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
(S)-2-amino-N-(3-(5-(5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574265
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
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
N-[2-(2,5-Dimethoxyphenyl)ethyl]-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}acetamide
CID 20919638
N-[2-(2,5-Dimethoxyphenyl)ethyl]-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}propanamide
CID 20919721
2-{3,4-Dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 20919770
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 24982004
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate (CID 118736027) is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is YNVZNNYDSSGETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-2-31-24(29)22-17-23(28(27-22)20-13-7-4-8-14-20)18-10-9-15-21(16-18)32-25(30)26-19-11-5-3-6-12-19/h4,7-10,13-17,19H,2-3,5-6,11-12H2,1H3,(H,26,30).
What are the key properties of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 5.14, 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-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 118736027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).