2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

C13H13ClN4 — CID 114143992

IUPAC2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCn1ccc(CCNc2cccc(Cl)c2C#N)n1
InChIInChI=1S/C13H13ClN4/c1-18-8-6-10(17-18)5-7-16-13-4-2-3-12(14)11(13)9-15/h2-4,6,8,16H,5,7H2,1H3
InChIKeyOCDMZCZJHXCSPX-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.60
Rot. Bonds4

About 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (PubChem CID 114143992) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
PubChem CID114143992
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCn1ccc(CCNc2cccc(Cl)c2C#N)n1
InChIInChI=1S/C13H13ClN4/c1-18-8-6-10(17-18)5-7-16-13-4-2-3-12(14)11(13)9-15/h2-4,6,8,16H,5,7H2,1H3
InChIKeyOCDMZCZJHXCSPX-UHFFFAOYSA-N
XLogP2.60
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 104626482
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80683009
2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669738
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105146
2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 61361195
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
2-[2-(1-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 106105497
2-ethylsulfonyl-N-[2-(1-methylpyrazol-3-yl)ethyl]aniline
CID 102846547
2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile
CID 106144665

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (CID 114143992) is 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is Cn1ccc(CCNc2cccc(Cl)c2C#N)n1.
What is the InChIKey of 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The InChIKey is OCDMZCZJHXCSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-18-8-6-10(17-18)5-7-16-13-4-2-3-12(14)11(13)9-15/h2-4,6,8,16H,5,7H2,1H3.
What are the key properties of 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114143992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).