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

C14H15ClN4 — CID 102664980

IUPAC3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
SMILESCc1nn(C)cc1CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H15ClN4/c1-10-13(9-19(2)18-10)8-17-7-12-4-3-11(6-16)5-14(12)15/h3-5,9,17H,7-8H2,1-2H3
InChIKeySYDPZZACRLCYKZ-UHFFFAOYSA-N
MW274.76 g/mol
LogP2.54
Rot. Bonds4

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

3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile (PubChem CID 102664980) has the molecular formula C14H15ClN4 and a molecular weight of 274.76 g/mol. Its IUPAC name is 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
PubChem CID102664980
Molecular FormulaC14H15ClN4
Molecular Weight274.76 g/mol
Exact Mass274.10
IUPAC Name3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
SMILESCc1nn(C)cc1CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H15ClN4/c1-10-13(9-19(2)18-10)8-17-7-12-4-3-11(6-16)5-14(12)15/h3-5,9,17H,7-8H2,1-2H3
InChIKeySYDPZZACRLCYKZ-UHFFFAOYSA-N
XLogP2.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112705196
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 112705360
3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 102664945
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 102664408
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
CID 112669035
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143
3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 102669402
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile (CID 102664980) is 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile is Cc1nn(C)cc1CNCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile?
The InChIKey is SYDPZZACRLCYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-10-13(9-19(2)18-10)8-17-7-12-4-3-11(6-16)5-14(12)15/h3-5,9,17H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile?
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile has a molecular weight of 274.76 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 102664980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).