2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile

C12H11ClN4 — CID 91800723

IUPAC2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile
SMILESCc1cc(Nc2ccc(C#N)c(Cl)c2C)n[nH]1
InChIInChI=1S/C12H11ClN4/c1-7-5-11(17-16-7)15-10-4-3-9(6-14)12(13)8(10)2/h3-5H,1-2H3,(H2,15,16,17)
InChIKeyXYGJZUSOOZOOLH-UHFFFAOYSA-N
MW246.70 g/mol
LogP3.30
Rot. Bonds2

About 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile

2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile (PubChem CID 91800723) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile
PubChem CID91800723
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile
SMILESCc1cc(Nc2ccc(C#N)c(Cl)c2C)n[nH]1
InChIInChI=1S/C12H11ClN4/c1-7-5-11(17-16-7)15-10-4-3-9(6-14)12(13)8(10)2/h3-5H,1-2H3,(H2,15,16,17)
InChIKeyXYGJZUSOOZOOLH-UHFFFAOYSA-N
XLogP3.30
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 11983545
3-chloro-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
CID 164830024
6-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 175880737
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(6-methyl-3-pyridinyl)oxy]ethylamino]pyridine-3-carbonitrile;dihydrochloride
CID 67098880
6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-[(2-methyl-3-pyridinyl)oxy]ethylamino]pyridine-3-carbonitrile;dihydrochloride
CID 67098352
2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile
CID 126752672
2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile
CID 126752630
5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonitrile
CID 122634597
2-cyano-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 82668146
3-fluoro-4-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 175886124

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile (CID 91800723) is 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile is Cc1cc(Nc2ccc(C#N)c(Cl)c2C)n[nH]1.
What is the InChIKey of 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile?
The InChIKey is XYGJZUSOOZOOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-7-5-11(17-16-7)15-10-4-3-9(6-14)12(13)8(10)2/h3-5H,1-2H3,(H2,15,16,17).
What are the key properties of 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile?
2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile has a molecular weight of 246.70 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]benzonitrile is sourced from PubChem (CID 91800723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).