2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile

C12H11ClN4 — CID 61361195

IUPAC2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCn1cc(CNc2cccc(Cl)c2C#N)cn1
InChIInChI=1S/C12H11ClN4/c1-17-8-9(7-16-17)6-15-12-4-2-3-11(13)10(12)5-14/h2-4,7-8,15H,6H2,1H3
InChIKeyKMUKEWDPTBIGFG-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.56
Rot. Bonds3

About 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile

2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 61361195) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID61361195
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCn1cc(CNc2cccc(Cl)c2C#N)cn1
InChIInChI=1S/C12H11ClN4/c1-17-8-9(7-16-17)6-15-12-4-2-3-11(13)10(12)5-14/h2-4,7-8,15H,6H2,1H3
InChIKeyKMUKEWDPTBIGFG-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

Analyze 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28774430
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669738
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
CID 79523799
2-chloro-6-[(3-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 62539428
2-[(1-methylpyrazol-4-yl)methylamino]phenol
CID 19614710
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
2-fluoro-6-[(1-propylpyrazol-4-yl)methylamino]benzonitrile
CID 103571361
2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 62502767
2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 62500403
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600445
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
2-chloro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 62500593

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile (CID 61361195) is 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile is Cn1cc(CNc2cccc(Cl)c2C#N)cn1.
What is the InChIKey of 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is KMUKEWDPTBIGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-17-8-9(7-16-17)6-15-12-4-2-3-11(13)10(12)5-14/h2-4,7-8,15H,6H2,1H3.
What are the key properties of 2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
2-chloro-6-[(1-methylpyrazol-4-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-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 61361195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).