ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate

C28H35N3O4 — CID 92771961

IUPACethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCCC[C@H](CC)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C28H35N3O4/c1-5-8-10-20(6-2)19-29-27(32)21-13-15-23(16-14-21)31-26(18-25(30-31)28(33)35-7-3)22-11-9-12-24(17-22)34-4/h9,11-18,20H,5-8,10,19H2,1-4H3,(H,29,32)/t20-/m0/s1
InChIKeyNPIVJKRLTHUJCJ-FQEVSTJZSA-N
MW477.61 g/mol
LogP5.67
Rot. Bonds12

About ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate

ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 92771961) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID92771961
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCCC[C@H](CC)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C28H35N3O4/c1-5-8-10-20(6-2)19-29-27(32)21-13-15-23(16-14-21)31-26(18-25(30-31)28(33)35-7-3)22-11-9-12-24(17-22)34-4/h9,11-18,20H,5-8,10,19H2,1-4H3,(H,29,32)/t20-/m0/s1
InChIKeyNPIVJKRLTHUJCJ-FQEVSTJZSA-N
XLogP5.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820286
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094303
ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 93013460
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367
ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094326
ethyl 5-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094395
ethyl 4-[[5-(3-methoxyphenyl)-1-methylpyrazole-3-carbonyl]amino]benzoate
CID 110336423
ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 92820089

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate (CID 92771961) is ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate is CCCC[C@H](CC)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is NPIVJKRLTHUJCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-8-10-20(6-2)19-29-27(32)21-13-15-23(16-14-21)31-26(18-25(30-31)28(33)35-7-3)22-11-9-12-24(17-22)34-4/h9,11-18,20H,5-8,10,19H2,1-4H3,(H,29,32)/t20-/m0/s1.
What are the key properties of ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 92771961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).