4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile

C13H13ClN4 — CID 102665194

IUPAC4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
SMILESCc1nn(Cc2ccc(C#N)cc2Cl)c(C)c1N
InChIInChI=1S/C13H13ClN4/c1-8-13(16)9(2)18(17-8)7-11-4-3-10(6-15)5-12(11)14/h3-5H,7,16H2,1-2H3
InChIKeyJMPCWLUUGXJXRU-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.66
Rot. Bonds2

About 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile

4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile (PubChem CID 102665194) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
PubChem CID102665194
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
SMILESCc1nn(Cc2ccc(C#N)cc2Cl)c(C)c1N
InChIInChI=1S/C13H13ClN4/c1-8-13(16)9(2)18(17-8)7-11-4-3-10(6-15)5-12(11)14/h3-5H,7,16H2,1-2H3
InChIKeyJMPCWLUUGXJXRU-UHFFFAOYSA-N
XLogP2.66
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 102669402
3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile
CID 102665656
3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile
CID 102670379
3-chloro-4-[(2-methylimidazol-1-yl)methyl]benzonitrile
CID 57314606
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
CID 107344760
1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 45052778
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile
CID 102669740
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-amine
CID 571135
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 114253283
1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 7019295

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile (CID 102665194) is 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile is Cc1nn(Cc2ccc(C#N)cc2Cl)c(C)c1N.
What is the InChIKey of 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile?
The InChIKey is JMPCWLUUGXJXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-8-13(16)9(2)18(17-8)7-11-4-3-10(6-15)5-12(11)14/h3-5H,7,16H2,1-2H3.
What are the key properties of 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile?
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102665194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).