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

C30H31N3O4 — CID 92820286

IUPACethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC)c2)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1
InChIInChI=1S/C30H31N3O4/c1-4-37-30(35)27-20-28(24-11-8-12-26(19-24)36-3)33(32-27)25-17-15-23(16-18-25)29(34)31-21(2)13-14-22-9-6-5-7-10-22/h5-12,15-21H,4,13-14H2,1-3H3,(H,31,34)/t21-/m0/s1
InChIKeyXZEQYWYDOAFEQS-NRFANRHFSA-N
MW497.60 g/mol
LogP5.48
Rot. Bonds10

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

ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate (PubChem CID 92820286) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
PubChem CID92820286
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Nameethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC)c2)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1
InChIInChI=1S/C30H31N3O4/c1-4-37-30(35)27-20-28(24-11-8-12-26(19-24)36-3)33(32-27)25-17-15-23(16-18-25)29(34)31-21(2)13-14-22-9-6-5-7-10-22/h5-12,15-21H,4,13-14H2,1-3H3,(H,31,34)/t21-/m0/s1
InChIKeyXZEQYWYDOAFEQS-NRFANRHFSA-N
XLogP5.48
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820206
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CID 92768930
ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
CID 92771961
ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094326
ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 93013460
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 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 92820089
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
CID 4031989
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate (CID 92820286) is ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC)c2)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is XZEQYWYDOAFEQS-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-4-37-30(35)27-20-28(24-11-8-12-26(19-24)36-3)33(32-27)25-17-15-23(16-18-25)29(34)31-21(2)13-14-22-9-6-5-7-10-22/h5-12,15-21H,4,13-14H2,1-3H3,(H,31,34)/t21-/m0/s1.
What are the key properties of ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 92820286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).