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

C20H21N3O2 — CID 3149919

IUPAC2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1OC
InChIInChI=1S/C20H21N3O2/c1-14-11-17(15-7-5-4-6-8-15)23(22-14)18(13-21)16-9-10-19(24-2)20(12-16)25-3/h4-10,12,17-18H,11H2,1-3H3
InChIKeyVEBXWEIDCNURCO-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.09
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile (PubChem CID 3149919) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
PubChem CID3149919
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1OC
InChIInChI=1S/C20H21N3O2/c1-14-11-17(15-7-5-4-6-8-15)23(22-14)18(13-21)16-9-10-19(24-2)20(12-16)25-3/h4-10,12,17-18H,11H2,1-3H3
InChIKeyVEBXWEIDCNURCO-UHFFFAOYSA-N
XLogP4.09
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile (CID 3149919) is 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile is COc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The InChIKey is VEBXWEIDCNURCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14-11-17(15-7-5-4-6-8-15)23(22-14)18(13-21)16-9-10-19(24-2)20(12-16)25-3/h4-10,12,17-18H,11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile has a molecular weight of 335.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile is sourced from PubChem (CID 3149919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).