2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

C26H22N4O2 — CID 45483049

IUPAC2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4C(C)=O)c3)cnn2CC#N)c1
InChIInChI=1S/C26H22N4O2/c1-17-12-20(14-21(13-17)32-3)26-24(16-29-30(26)11-9-27)19-8-10-28-25(15-19)23-7-5-4-6-22(23)18(2)31/h4-8,10,12-16H,11H2,1-3H3
InChIKeyUGJGHZDSOSITDV-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.32
Rot. Bonds6

About 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 45483049) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID45483049
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4C(C)=O)c3)cnn2CC#N)c1
InChIInChI=1S/C26H22N4O2/c1-17-12-20(14-21(13-17)32-3)26-24(16-29-30(26)11-9-27)19-8-10-28-25(15-19)23-7-5-4-6-22(23)18(2)31/h4-8,10,12-16H,11H2,1-3H3
InChIKeyUGJGHZDSOSITDV-UHFFFAOYSA-N
XLogP5.32
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Jwh-367
CID 44418330
2-(4-(2-(4-(dimethylamino)phenyl)pyridin-4-yl)-5-(3-methoxy-5-methylphenyl)-1H-pyrazol-1-yl)acetonitrile
CID 45482631
[5-(3-Methoxy-5-methylphenyl)-4-(2-(4-acetylphenyl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
CID 45482655
2-[4-[2-[4-(Dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 45483003
[4-(2-(3-Acetylphenyl)pyridin-5-yl)-3-(3-methoxy-5-methylphenyl)-pyrazol-1-yl]acetonitrile
CID 45483024
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 995873
2-(2,5-dimethoxyphenyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide
CID 1293020
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-2-(2-methoxyphenyl)-4-quinolinecarbohydrazide
CID 5433358
N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-2-(2-methoxyphenyl)-4-quinolinecarbohydrazide
CID 5433359
(E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 9028330
(6-methoxy-2-naphthyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone
CID 16190259
{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methoxyphenyl)methanone
CID 16192028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 45483049) is 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4C(C)=O)c3)cnn2CC#N)c1.
What is the InChIKey of 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is UGJGHZDSOSITDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-17-12-20(14-21(13-17)32-3)26-24(16-29-30(26)11-9-27)19-8-10-28-25(15-19)23-7-5-4-6-22(23)18(2)31/h4-8,10,12-16H,11H2,1-3H3.
What are the key properties of 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 422.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 45483049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).