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

C25H23N3O2 — CID 600721

IUPAC2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)cc1OC
InChIInChI=1S/C25H23N3O2/c1-29-24-14-13-20(15-25(24)30-2)23(17-26)28-22(19-11-7-4-8-12-19)16-21(27-28)18-9-5-3-6-10-18/h3-15,22-23H,16H2,1-2H3
InChIKeyLXBMRKPVQBTWKB-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.12
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile (PubChem CID 600721) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile
PubChem CID600721
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)cc1OC
InChIInChI=1S/C25H23N3O2/c1-29-24-14-13-20(15-25(24)30-2)23(17-26)28-22(19-11-7-4-8-12-19)16-21(27-28)18-9-5-3-6-10-18/h3-15,22-23H,16H2,1-2H3
InChIKeyLXBMRKPVQBTWKB-UHFFFAOYSA-N
XLogP5.12
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.12
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-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile (CID 600721) is 2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile is COc1ccc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The InChIKey is LXBMRKPVQBTWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-29-24-14-13-20(15-25(24)30-2)23(17-26)28-22(19-11-7-4-8-12-19)16-21(27-28)18-9-5-3-6-10-18/h3-15,22-23H,16H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
2-(3,4-dimethoxyphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile has a molecular weight of 397.48 g/mol, XLogP of 5.12, 6 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-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)acetonitrile is sourced from PubChem (CID 600721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).