ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate

C29H28FN3O3 — CID 46091224

IUPACethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H28FN3O3/c1-4-36-29(35)26-18-27(23-8-5-19(2)20(3)17-23)33(32-26)25-13-9-22(10-14-25)28(34)31-16-15-21-6-11-24(30)12-7-21/h5-14,17-18H,4,15-16H2,1-3H3,(H,31,34)
InChIKeyRFAHTHHZXXCIAS-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.44
Rot. Bonds8

About ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate

ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate (PubChem CID 46091224) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
PubChem CID46091224
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Nameethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H28FN3O3/c1-4-36-29(35)26-18-27(23-8-5-19(2)20(3)17-23)33(32-26)25-13-9-22(10-14-25)28(34)31-16-15-21-6-11-24(30)12-7-21/h5-14,17-18H,4,15-16H2,1-3H3,(H,31,34)
InChIKeyRFAHTHHZXXCIAS-UHFFFAOYSA-N
XLogP5.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
CID 46091234
ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820206
ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090711
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
ethyl 5-(4-ethylphenyl)-1-[4-[methyl(propyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090761
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
CID 19886165
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 92770915
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate (CID 46091224) is ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)n1.
What is the InChIKey of ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is RFAHTHHZXXCIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-4-36-29(35)26-18-27(23-8-5-19(2)20(3)17-23)33(32-26)25-13-9-22(10-14-25)28(34)31-16-15-21-6-11-24(30)12-7-21/h5-14,17-18H,4,15-16H2,1-3H3,(H,31,34).
What are the key properties of ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46091224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).