3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole

C30H21ClN2O — CID 91273356

IUPAC3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(C#Cc4ccc(Cl)cc4)cc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C30H21ClN2O/c1-34-28-19-15-25(16-20-28)30-21-29(32-33(30)27-5-3-2-4-6-27)24-13-9-22(10-14-24)7-8-23-11-17-26(31)18-12-23/h2-6,9-21H,1H3
InChIKeyVVXOILSFFHXCFD-UHFFFAOYSA-N
MW460.96 g/mol
LogP7.27
Rot. Bonds4

About 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole

3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole (PubChem CID 91273356) has the molecular formula C30H21ClN2O and a molecular weight of 460.96 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole
PubChem CID91273356
Molecular FormulaC30H21ClN2O
Molecular Weight460.96 g/mol
Exact Mass460.13
IUPAC Name3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(C#Cc4ccc(Cl)cc4)cc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C30H21ClN2O/c1-34-28-19-15-25(16-20-28)30-21-29(32-33(30)27-5-3-2-4-6-27)24-13-9-22(10-14-24)7-8-23-11-17-26(31)18-12-23/h2-6,9-21H,1H3
InChIKeyVVXOILSFFHXCFD-UHFFFAOYSA-N
XLogP7.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole
CID 71713430
1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
1,3,5-triphenylpyrazole
CID 626614
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
2-(4-methoxyphenyl)-5-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]-1,3,4-oxadiazole
CID 1497065
3,5-bis(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazole
CID 4575566
5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbaldehyde
CID 54077138
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile
CID 902162
1-(2-ethylphenyl)-3,5-bis(4-methoxyphenyl)pyrazole
CID 19587123
3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 16742301
3-(4-fluorophenyl)-1,5-diphenylpyrazole
CID 14978147

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole?
The IUPAC name of 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole (CID 91273356) is 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole.
What is the SMILES notation for 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole?
The canonical SMILES for 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole is COc1ccc(-c2cc(-c3ccc(C#Cc4ccc(Cl)cc4)cc3)nn2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole?
The InChIKey is VVXOILSFFHXCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN2O/c1-34-28-19-15-25(16-20-28)30-21-29(32-33(30)27-5-3-2-4-6-27)24-13-9-22(10-14-24)7-8-23-11-17-26(31)18-12-23/h2-6,9-21H,1H3.
What are the key properties of 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole?
3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole has a molecular weight of 460.96 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole is sourced from PubChem (CID 91273356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).