3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile

C17H13N3O — CID 880209

IUPAC3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C17H13N3O/c1-21-16-9-7-13(8-10-16)17-14(11-18)12-20(19-17)15-5-3-2-4-6-15/h2-10,12H,1H3
InChIKeyCQXIRHOIJJCIDW-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.42
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile

3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile (PubChem CID 880209) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile
PubChem CID880209
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C17H13N3O/c1-21-16-9-7-13(8-10-16)17-14(11-18)12-20(19-17)15-5-3-2-4-6-15/h2-10,12H,1H3
InChIKeyCQXIRHOIJJCIDW-UHFFFAOYSA-N
XLogP3.42
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile (CID 880209) is 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile is COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile?
The InChIKey is CQXIRHOIJJCIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-21-16-9-7-13(8-10-16)17-14(11-18)12-20(19-17)15-5-3-2-4-6-15/h2-10,12H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile?
3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 880209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).