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

C26H22N4O2 — CID 45483001

IUPAC2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3C(C)=O)c2)c1
InChIInChI=1S/C26H22N4O2/c1-17-12-20(14-21(13-17)32-3)26-24(16-30(29-26)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
InChIKeyITNGQERICTUAFX-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.32
Rot. Bonds6

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

2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 45483001) 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]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID45483001
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3C(C)=O)c2)c1
InChIInChI=1S/C26H22N4O2/c1-17-12-20(14-21(13-17)32-3)26-24(16-30(29-26)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
InChIKeyITNGQERICTUAFX-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 45483001) is 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3C(C)=O)c2)c1.
What is the InChIKey of 2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is ITNGQERICTUAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-17-12-20(14-21(13-17)32-3)26-24(16-30(29-26)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]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-[2-(2-acetylphenyl)-4-pyridinyl]-3-(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]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 45483001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).