ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate

C32H35N3O3 — CID 46082780

IUPACethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)CC)n(-c2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C32H35N3O3/c1-4-23(3)30-22-29(32(37)38-5-2)34-35(30)27-18-16-26(17-19-27)31(36)33-21-20-28(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22-23,28H,4-5,20-21H2,1-3H3,(H,33,36)
InChIKeyHJXAPPJOGUVHES-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.51
Rot. Bonds11

About ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate

ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate (PubChem CID 46082780) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate
PubChem CID46082780
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Nameethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)CC)n(-c2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C32H35N3O3/c1-4-23(3)30-22-29(32(37)38-5-2)34-35(30)27-18-16-26(17-19-27)31(36)33-21-20-28(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22-23,28H,4-5,20-21H2,1-3H3,(H,33,36)
InChIKeyHJXAPPJOGUVHES-UHFFFAOYSA-N
XLogP6.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 92770915
ethyl 5-butan-2-yl-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082487
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
1-N,4-N-bis(3,3-diphenylpropyl)benzene-1,4-dicarboxamide
CID 5181795
N-(3,3-diphenylpropyl)-4-methylbenzamide
CID 1312769
N-(3-aminobutyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119499461
ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92768930
ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820206
ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 46082030
ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 71958284
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate (CID 46082780) is ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)CC)n(-c2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is HJXAPPJOGUVHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-4-23(3)30-22-29(32(37)38-5-2)34-35(30)27-18-16-26(17-19-27)31(36)33-21-20-28(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22-23,28H,4-5,20-21H2,1-3H3,(H,33,36).
What are the key properties of ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46082780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).