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

C19H17N3O2 — CID 66867373

IUPAC3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCOc1cccc(CC(=O)N2CCC(c3cccc(C#N)c3)=N2)c1
InChIInChI=1S/C19H17N3O2/c1-24-17-7-3-4-14(11-17)12-19(23)22-9-8-18(21-22)16-6-2-5-15(10-16)13-20/h2-7,10-11H,8-9,12H2,1H3
InChIKeyPVBUPMUIHVNJGE-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.75
Rot. Bonds4

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

3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 66867373) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID66867373
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESCOc1cccc(CC(=O)N2CCC(c3cccc(C#N)c3)=N2)c1
InChIInChI=1S/C19H17N3O2/c1-24-17-7-3-4-14(11-17)12-19(23)22-9-8-18(21-22)16-6-2-5-15(10-16)13-20/h2-7,10-11H,8-9,12H2,1H3
InChIKeyPVBUPMUIHVNJGE-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

4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
CID 66866114
2-(4-methoxyphenyl)-1-[5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66865432
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
1-[5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 66865490
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-(3-methoxyphenyl)benzonitrile
CID 4189594
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
2-(3-methoxyphenyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38167963
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
CID 47718097
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-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766734

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile (CID 66867373) is 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile is COc1cccc(CC(=O)N2CCC(c3cccc(C#N)c3)=N2)c1.
What is the InChIKey of 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is PVBUPMUIHVNJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-24-17-7-3-4-14(11-17)12-19(23)22-9-8-18(21-22)16-6-2-5-15(10-16)13-20/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
3-[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 3-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 66867373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).