3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile

C13H13ClN4 — CID 102664945

IUPAC3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1ccc(CNCc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C13H13ClN4/c1-18-5-4-12(17-18)9-16-8-11-3-2-10(7-15)6-13(11)14/h2-6,16H,8-9H2,1H3
InChIKeyRJVYYKURRVBJET-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.23
Rot. Bonds4

About 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile

3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 102664945) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID102664945
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1ccc(CNCc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C13H13ClN4/c1-18-5-4-12(17-18)9-16-8-11-3-2-10(7-15)6-13(11)14/h2-6,16H,8-9H2,1H3
InChIKeyRJVYYKURRVBJET-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
N-[(2-chlorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920973
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 102664408
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
2-[(1-methylpyrazol-3-yl)methylamino]acetonitrile
CID 82881600
3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 102664142
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186
3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile
CID 114252070
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106371451

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile (CID 102664945) is 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile is Cn1ccc(CNCc2ccc(C#N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is RJVYYKURRVBJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-18-5-4-12(17-18)9-16-8-11-3-2-10(7-15)6-13(11)14/h2-6,16H,8-9H2,1H3.
What are the key properties of 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile?
3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 102664945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).