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

C16H19ClN4 — CID 102669402

IUPAC3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
SMILESCCNCc1c(C)nn(Cc2ccc(C#N)cc2Cl)c1C
InChIInChI=1S/C16H19ClN4/c1-4-19-9-15-11(2)20-21(12(15)3)10-14-6-5-13(8-18)7-16(14)17/h5-7,19H,4,9-10H2,1-3H3
InChIKeyJGDSMPHHVWDUIA-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.18
Rot. Bonds5

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

3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile (PubChem CID 102669402) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
PubChem CID102669402
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
SMILESCCNCc1c(C)nn(Cc2ccc(C#N)cc2Cl)c1C
InChIInChI=1S/C16H19ClN4/c1-4-19-9-15-11(2)20-21(12(15)3)10-14-6-5-13(8-18)7-16(14)17/h5-7,19H,4,9-10H2,1-3H3
InChIKeyJGDSMPHHVWDUIA-UHFFFAOYSA-N
XLogP3.18
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile
CID 43647744
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905
4-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647628
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
N-[[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 43647830
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine
CID 119112522
N-[[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 114930880
3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 102664945

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile (CID 102669402) is 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile is CCNCc1c(C)nn(Cc2ccc(C#N)cc2Cl)c1C.
What is the InChIKey of 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The InChIKey is JGDSMPHHVWDUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-4-19-9-15-11(2)20-21(12(15)3)10-14-6-5-13(8-18)7-16(14)17/h5-7,19H,4,9-10H2,1-3H3.
What are the key properties of 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile has a molecular weight of 302.81 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 102669402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).