5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile

C13H13N3O2 — CID 116858553

IUPAC5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)n[nH]2)c(OC)c1C
InChIInChI=1S/C13H13N3O2/c1-8-12(17-2)5-4-10(13(8)18-3)11-6-9(7-14)15-16-11/h4-6H,1-3H3,(H,15,16)
InChIKeyWRZIDXOIOKBWHD-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.27
Rot. Bonds3

About 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile

5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile (PubChem CID 116858553) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile
PubChem CID116858553
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)n[nH]2)c(OC)c1C
InChIInChI=1S/C13H13N3O2/c1-8-12(17-2)5-4-10(13(8)18-3)11-6-9(7-14)15-16-11/h4-6H,1-3H3,(H,15,16)
InChIKeyWRZIDXOIOKBWHD-UHFFFAOYSA-N
XLogP2.27
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile (CID 116858553) is 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile is COc1ccc(-c2cc(C#N)n[nH]2)c(OC)c1C.
What is the InChIKey of 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile?
The InChIKey is WRZIDXOIOKBWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-12(17-2)5-4-10(13(8)18-3)11-6-9(7-14)15-16-11/h4-6H,1-3H3,(H,15,16).
What are the key properties of 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile?
5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 116858553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).