1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile

C12H11N3O — CID 67120062

IUPAC1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c(C)n2)cc1
InChIInChI=1S/C12H11N3O/c1-9-10(7-13)8-15(14-9)11-3-5-12(16-2)6-4-11/h3-6,8H,1-2H3
InChIKeyDOSGJISSAWVRKB-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.06
Rot. Bonds2

About 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile

1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile (PubChem CID 67120062) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
PubChem CID67120062
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c(C)n2)cc1
InChIInChI=1S/C12H11N3O/c1-9-10(7-13)8-15(14-9)11-3-5-12(16-2)6-4-11/h3-6,8H,1-2H3
InChIKeyDOSGJISSAWVRKB-UHFFFAOYSA-N
XLogP2.06
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile (CID 67120062) is 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile is COc1ccc(-n2cc(C#N)c(C)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile?
The InChIKey is DOSGJISSAWVRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-10(7-13)8-15(14-9)11-3-5-12(16-2)6-4-11/h3-6,8H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile?
1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 67120062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).