3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile

C13H13ClN4 — CID 115884776

IUPAC3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)c(Cl)c1CNc1cccc(C#N)c1
InChIInChI=1S/C13H13ClN4/c1-9-12(13(14)18(2)17-9)8-16-11-5-3-4-10(6-11)7-15/h3-6,16H,8H2,1-2H3
InChIKeyULFUTWBYMMSKOP-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.87
Rot. Bonds3

About 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 115884776) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID115884776
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)c(Cl)c1CNc1cccc(C#N)c1
InChIInChI=1S/C13H13ClN4/c1-9-12(13(14)18(2)17-9)8-16-11-5-3-4-10(6-11)7-15/h3-6,16H,8H2,1-2H3
InChIKeyULFUTWBYMMSKOP-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

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline
CID 115584977
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
CID 115997344
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 115743352
3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 113359155
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 115585074
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 107268146
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
CID 115585039
3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103818410
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 115585005
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 86792690

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (CID 115884776) is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is Cc1nn(C)c(Cl)c1CNc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is ULFUTWBYMMSKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-9-12(13(14)18(2)17-9)8-16-11-5-3-4-10(6-11)7-15/h3-6,16H,8H2,1-2H3.
What are the key properties of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
3-[(5-chloro-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 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 115884776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).