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

C12H11ClN4 — CID 43686981

IUPAC2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
SMILESCc1[nH]ncc1CNc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H11ClN4/c1-8-10(7-16-17-8)6-15-11-2-3-12(13)9(4-11)5-14/h2-4,7,15H,6H2,1H3,(H,16,17)
InChIKeyJGZZZEVFBBJVIQ-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.86
Rot. Bonds3

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

2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile (PubChem CID 43686981) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
PubChem CID43686981
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
SMILESCc1[nH]ncc1CNc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H11ClN4/c1-8-10(7-16-17-8)6-15-11-2-3-12(13)9(4-11)5-14/h2-4,7,15H,6H2,1H3,(H,16,17)
InChIKeyJGZZZEVFBBJVIQ-UHFFFAOYSA-N
XLogP2.86
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
2-chloro-5-[(2,4-dimethylphenyl)methylamino]benzonitrile
CID 43686808
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile (CID 43686981) is 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile is Cc1[nH]ncc1CNc1ccc(Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is JGZZZEVFBBJVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-8-10(7-16-17-8)6-15-11-2-3-12(13)9(4-11)5-14/h2-4,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile?
2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 43686981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).