ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate

C22H24N2O2 — CID 141430233

IUPACethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OCC)nn1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H24N2O2/c1-3-5-11-20-16-21(22(25)26-4-2)23-24(20)19-14-12-18(13-15-19)17-9-7-6-8-10-17/h6-10,12-16H,3-5,11H2,1-2H3
InChIKeyBVVVGRDOVQUPSQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.06
Rot. Bonds7

About ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate

ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate (PubChem CID 141430233) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate
PubChem CID141430233
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nameethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OCC)nn1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H24N2O2/c1-3-5-11-20-16-21(22(25)26-4-2)23-24(20)19-14-12-18(13-15-19)17-9-7-6-8-10-17/h6-10,12-16H,3-5,11H2,1-2H3
InChIKeyBVVVGRDOVQUPSQ-UHFFFAOYSA-N
XLogP5.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid
CID 82361852
ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate
CID 19799548
ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
CID 143256280
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
1-(4-methoxycarbonylphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361807

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate (CID 141430233) is ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate is CCCCc1cc(C(=O)OCC)nn1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate?
The InChIKey is BVVVGRDOVQUPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-3-5-11-20-16-21(22(25)26-4-2)23-24(20)19-14-12-18(13-15-19)17-9-7-6-8-10-17/h6-10,12-16H,3-5,11H2,1-2H3.
What are the key properties of ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate?
ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 141430233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).