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

C19H17N3O2 — CID 66866114

IUPAC4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCOc1cccc(CC(=O)N2CCC(c3ccc(C#N)cc3)=N2)c1
InChIInChI=1S/C19H17N3O2/c1-24-17-4-2-3-15(11-17)12-19(23)22-10-9-18(21-22)16-7-5-14(13-20)6-8-16/h2-8,11H,9-10,12H2,1H3
InChIKeyOUMNYUMXYNEZGE-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.75
Rot. Bonds4

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

4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 66866114) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID66866114
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCOc1cccc(CC(=O)N2CCC(c3ccc(C#N)cc3)=N2)c1
InChIInChI=1S/C19H17N3O2/c1-24-17-4-2-3-15(11-17)12-19(23)22-10-9-18(21-22)16-7-5-14(13-20)6-8-16/h2-8,11H,9-10,12H2,1H3
InChIKeyOUMNYUMXYNEZGE-UHFFFAOYSA-N
XLogP2.75
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
CID 66867373
2-(4-methoxyphenyl)-1-[5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66865432
1-[5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 66865490
3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
CID 67027532
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
N-(2,5-dimethoxyphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 31305972
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,5-dimethoxybenzoate
CID 7587084
2-[4-(4-cyanophenyl)phenoxy]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78759927
(3S)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butanenitrile
CID 95587037
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile (CID 66866114) is 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile is COc1cccc(CC(=O)N2CCC(c3ccc(C#N)cc3)=N2)c1.
What is the InChIKey of 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is OUMNYUMXYNEZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-24-17-4-2-3-15(11-17)12-19(23)22-10-9-18(21-22)16-7-5-14(13-20)6-8-16/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 319.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 66866114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).