2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile

C12H11ClN4 — CID 82865972

IUPAC2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCn1ccc(CNc2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C12H11ClN4/c1-17-5-4-11(16-17)8-15-10-3-2-9(7-14)12(13)6-10/h2-6,15H,8H2,1H3
InChIKeyZYSULPWNNIUUBQ-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.56
Rot. Bonds3

About 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile

2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile (PubChem CID 82865972) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
PubChem CID82865972
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
SMILESCn1ccc(CNc2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C12H11ClN4/c1-17-5-4-11(16-17)8-15-10-3-2-9(7-14)12(13)6-10/h2-6,15H,8H2,1H3
InChIKeyZYSULPWNNIUUBQ-UHFFFAOYSA-N
XLogP2.56
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
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2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
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4-N-[(1-methylpyrazol-3-yl)methyl]benzene-1,4-diamine
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2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
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2-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
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2-chloro-4-(2-pyrazol-1-ylethylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile (CID 82865972) is 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile is Cn1ccc(CNc2ccc(C#N)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile?
The InChIKey is ZYSULPWNNIUUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-17-5-4-11(16-17)8-15-10-3-2-9(7-14)12(13)6-10/h2-6,15H,8H2,1H3.
What are the key properties of 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile?
2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 82865972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).