2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile

C18H17N3O — CID 589746

IUPAC2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C18H17N3O/c1-22-16-9-7-15(8-10-16)18(13-19)21-12-11-17(20-21)14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3
InChIKeyNPRAIRJIINZMJC-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile

2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile (PubChem CID 589746) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
PubChem CID589746
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C18H17N3O/c1-22-16-9-7-15(8-10-16)18(13-19)21-12-11-17(20-21)14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3
InChIKeyNPRAIRJIINZMJC-UHFFFAOYSA-N
XLogP3.37
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile (CID 589746) is 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile is COc1ccc(C(C#N)N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The InChIKey is NPRAIRJIINZMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-22-16-9-7-15(8-10-16)18(13-19)21-12-11-17(20-21)14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile is sourced from PubChem (CID 589746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).