4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile

C21H23N3O — CID 102479087

IUPAC4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile
SMILESCCCC1CC(Cc2ccc(C#N)cc2)=NN1c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O/c1-3-4-20-14-18(13-16-5-7-17(15-22)8-6-16)23-24(20)19-9-11-21(25-2)12-10-19/h5-12,20H,3-4,13-14H2,1-2H3
InChIKeyDNAFKELHSXUQAD-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.54
Rot. Bonds6

About 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile

4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile (PubChem CID 102479087) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile
PubChem CID102479087
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile
SMILESCCCC1CC(Cc2ccc(C#N)cc2)=NN1c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O/c1-3-4-20-14-18(13-16-5-7-17(15-22)8-6-16)23-24(20)19-9-11-21(25-2)12-10-19/h5-12,20H,3-4,13-14H2,1-2H3
InChIKeyDNAFKELHSXUQAD-UHFFFAOYSA-N
XLogP4.54
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile (CID 102479087) is 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile is CCCC1CC(Cc2ccc(C#N)cc2)=NN1c1ccc(OC)cc1.
What is the InChIKey of 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile?
The InChIKey is DNAFKELHSXUQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-4-20-14-18(13-16-5-7-17(15-22)8-6-16)23-24(20)19-9-11-21(25-2)12-10-19/h5-12,20H,3-4,13-14H2,1-2H3.
What are the key properties of 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile?
4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxyphenyl)-3-propyl-3,4-dihydropyrazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 102479087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).