5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile

C13H13N3O — CID 39247018

IUPAC5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)nn2C)cc1C
InChIInChI=1S/C13H13N3O/c1-9-6-10(4-5-13(9)17-3)12-7-11(8-14)15-16(12)2/h4-7H,1-3H3
InChIKeyGKVKTHOSFHMFAM-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.28
Rot. Bonds2

About 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile

5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile (PubChem CID 39247018) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile
PubChem CID39247018
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)nn2C)cc1C
InChIInChI=1S/C13H13N3O/c1-9-6-10(4-5-13(9)17-3)12-7-11(8-14)15-16(12)2/h4-7H,1-3H3
InChIKeyGKVKTHOSFHMFAM-UHFFFAOYSA-N
XLogP2.28
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858619
5-(2-methoxy-4,5-dimethylphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858633
[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159588
5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858674
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155
1-ethyl-6-(4-methoxy-3-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 82517340
4-[5-(3-bromo-4-methoxyphenyl)-3-cyanopyrazol-1-yl]benzenesulfonamide
CID 22315357
2-(4-methoxy-3-methylphenyl)imidazo[1,5-b]pyridazin-5-amine
CID 82381285
5-(4-ethoxy-3-methylphenyl)-1-methylpyrazol-3-amine
CID 82474889
2-[4-(4-methoxy-3-methylphenyl)phenyl]acetonitrile
CID 82044296
2-[1-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)pyrazol-3-yl]ethanamine
CID 96669271
1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile (CID 39247018) is 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile is COc1ccc(-c2cc(C#N)nn2C)cc1C.
What is the InChIKey of 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile?
The InChIKey is GKVKTHOSFHMFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9-6-10(4-5-13(9)17-3)12-7-11(8-14)15-16(12)2/h4-7H,1-3H3.
What are the key properties of 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile?
5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 39247018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).