4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile

C19H17N3O2 — CID 171817850

IUPAC4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile
SMILESCOc1ccc(N2C(c3ccc(C#N)cc3)=CC(C=O)N2C)cc1
InChIInChI=1S/C19H17N3O2/c1-21-17(13-23)11-19(15-5-3-14(12-20)4-6-15)22(21)16-7-9-18(24-2)10-8-16/h3-11,13,17H,1-2H3
InChIKeyIGAMFQSILOROMP-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.84
Rot. Bonds4

About 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile

4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile (PubChem CID 171817850) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile
PubChem CID171817850
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile
SMILESCOc1ccc(N2C(c3ccc(C#N)cc3)=CC(C=O)N2C)cc1
InChIInChI=1S/C19H17N3O2/c1-21-17(13-23)11-19(15-5-3-14(12-20)4-6-15)22(21)16-7-9-18(24-2)10-8-16/h3-11,13,17H,1-2H3
InChIKeyIGAMFQSILOROMP-UHFFFAOYSA-N
XLogP2.84
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-methoxy(13C)benzonitrile
CID 175991125
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CID 10895981
4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558085
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile
CID 21090930
4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593771
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
CID 10017840
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-[3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593770
2-(4-methoxyphenyl)-1-methylindole-5-carbonitrile
CID 21432563
[5-(4-cyanophenyl)-2-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]methyl methanesulfonate
CID 90158600
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702

Frequently Asked Questions

What is the IUPAC name of 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile (CID 171817850) is 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile is COc1ccc(N2C(c3ccc(C#N)cc3)=CC(C=O)N2C)cc1.
What is the InChIKey of 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile?
The InChIKey is IGAMFQSILOROMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-21-17(13-23)11-19(15-5-3-14(12-20)4-6-15)22(21)16-7-9-18(24-2)10-8-16/h3-11,13,17H,1-2H3.
What are the key properties of 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile?
4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile has a molecular weight of 319.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-formyl-1-(4-methoxyphenyl)-2-methyl-3H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 171817850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).