3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile

C13H13ClN4 — CID 114252070

IUPAC3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile
SMILESCCn1ccc(NCc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C13H13ClN4/c1-2-18-6-5-13(17-18)16-9-11-4-3-10(8-15)7-12(11)14/h3-7H,2,9H2,1H3,(H,16,17)
InChIKeyVYOGTDFWGWWSLV-UHFFFAOYSA-N
MW260.73 g/mol
LogP3.04
Rot. Bonds4

About 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile

3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile (PubChem CID 114252070) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile
PubChem CID114252070
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile
SMILESCCn1ccc(NCc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C13H13ClN4/c1-2-18-6-5-13(17-18)16-9-11-4-3-10(8-15)7-12(11)14/h3-7H,2,9H2,1H3,(H,16,17)
InChIKeyVYOGTDFWGWWSLV-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 114252043
3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 102664945
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
CID 102664684
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 102664408
3-[(1-ethylpyrazol-3-yl)amino]-2-methylpropanenitrile
CID 130496237

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile (CID 114252070) is 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile is CCn1ccc(NCc2ccc(C#N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile?
The InChIKey is VYOGTDFWGWWSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-2-18-6-5-13(17-18)16-9-11-4-3-10(8-15)7-12(11)14/h3-7H,2,9H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile?
3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 3.04, 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-ethylpyrazol-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 114252070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).