2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile

C13H13ClN4 — CID 112669738

IUPAC2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)cc1CNc1cccc(Cl)c1C#N
InChIInChI=1S/C13H13ClN4/c1-9-10(8-18(2)17-9)7-16-13-5-3-4-12(14)11(13)6-15/h3-5,8,16H,7H2,1-2H3
InChIKeyLSAYXQMRCRXCHY-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.87
Rot. Bonds3

About 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile

2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 112669738) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID112669738
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)cc1CNc1cccc(Cl)c1C#N
InChIInChI=1S/C13H13ClN4/c1-9-10(8-18(2)17-9)7-16-13-5-3-4-12(14)11(13)6-15/h3-5,8,16H,7H2,1-2H3
InChIKeyLSAYXQMRCRXCHY-UHFFFAOYSA-N
XLogP2.87
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 61361195
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-methylaniline
CID 83089565
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
CID 79523799
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-imidazol-1-ylaniline
CID 83089931
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
2-chloro-6-[(3-methyl-2-pyridinyl)methylamino]benzonitrile
CID 63306219
5-[(1,3-dimethylpyrazol-4-yl)methylamino]naphthalen-1-ol
CID 83089796
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
2-[(2-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 55079654
5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80683009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (CID 112669738) is 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is Cc1nn(C)cc1CNc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is LSAYXQMRCRXCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-9-10(8-18(2)17-9)7-16-13-5-3-4-12(14)11(13)6-15/h3-5,8,16H,7H2,1-2H3.
What are the key properties of 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 112669738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).