5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile

C13H14N4O2 — CID 117399239

IUPAC5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(-c2cnn(C)c2N)cc(C#N)c1OC
InChIInChI=1S/C13H14N4O2/c1-17-13(15)10(7-16-17)8-4-9(6-14)12(19-3)11(5-8)18-2/h4-5,7H,15H2,1-3H3
InChIKeyLZMBZIQJSYHJCH-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.56
Rot. Bonds3

About 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile

5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile (PubChem CID 117399239) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile
PubChem CID117399239
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(-c2cnn(C)c2N)cc(C#N)c1OC
InChIInChI=1S/C13H14N4O2/c1-17-13(15)10(7-16-17)8-4-9(6-14)12(19-3)11(5-8)18-2/h4-5,7H,15H2,1-3H3
InChIKeyLZMBZIQJSYHJCH-UHFFFAOYSA-N
XLogP1.56
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-5-amine
CID 117370777
4-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117444289
4-(2,3-dimethoxy-5,6-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117407767
4-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-1-methylpyrazol-5-amine
CID 117412665
4-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]-1-methylpyrazol-5-amine
CID 117447770
4-(2,4-difluoro-3,5-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117426009
4-[2,3-dimethoxy-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117444282
4-(7-methoxy-1-benzofuran-5-yl)-1-methylpyrazol-5-amine
CID 117359622
4-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]-1-methylpyrazol-5-amine
CID 117473364
4-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-1-methylpyrazol-5-amine
CID 117435948
4-(4,6-difluoro-2,3-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117426013
4-(3-fluoro-5-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117315496

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile?
The IUPAC name of 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile (CID 117399239) is 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile.
What is the SMILES notation for 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile?
The canonical SMILES for 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile is COc1cc(-c2cnn(C)c2N)cc(C#N)c1OC.
What is the InChIKey of 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile?
The InChIKey is LZMBZIQJSYHJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-17-13(15)10(7-16-17)8-4-9(6-14)12(19-3)11(5-8)18-2/h4-5,7H,15H2,1-3H3.
What are the key properties of 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile?
5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 117399239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).