2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile

C18H15N3O — CID 902162

IUPAC2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile
SMILESCOc1ccc(-c2cc(CC#N)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H15N3O/c1-22-17-9-7-14(8-10-17)18-13-16(11-12-19)21(20-18)15-5-3-2-4-6-15/h2-10,13H,11H2,1H3
InChIKeyMVVYRZMYLBVBOU-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.61
Rot. Bonds4

About 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile

2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile (PubChem CID 902162) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile
PubChem CID902162
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile
SMILESCOc1ccc(-c2cc(CC#N)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H15N3O/c1-22-17-9-7-14(8-10-17)18-13-16(11-12-19)21(20-18)15-5-3-2-4-6-15/h2-10,13H,11H2,1H3
InChIKeyMVVYRZMYLBVBOU-UHFFFAOYSA-N
XLogP3.61
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile (CID 902162) is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile is COc1ccc(-c2cc(CC#N)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile?
The InChIKey is MVVYRZMYLBVBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-22-17-9-7-14(8-10-17)18-13-16(11-12-19)21(20-18)15-5-3-2-4-6-15/h2-10,13H,11H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile?
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile is sourced from PubChem (CID 902162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).