2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile

C13H13ClN4 — CID 114063830

IUPAC2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile
SMILESCCNCc1ccc(-n2cc(Cl)cn2)c(C#N)c1
InChIInChI=1S/C13H13ClN4/c1-2-16-7-10-3-4-13(11(5-10)6-15)18-9-12(14)8-17-18/h3-5,8-9,16H,2,7H2,1H3
InChIKeyVGFHKACRJQEAPK-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.51
Rot. Bonds4

About 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile

2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile (PubChem CID 114063830) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile
PubChem CID114063830
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile
SMILESCCNCc1ccc(-n2cc(Cl)cn2)c(C#N)c1
InChIInChI=1S/C13H13ClN4/c1-2-16-7-10-3-4-13(11(5-10)6-15)18-9-12(14)8-17-18/h3-5,8-9,16H,2,7H2,1H3
InChIKeyVGFHKACRJQEAPK-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile (CID 114063830) is 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile is CCNCc1ccc(-n2cc(Cl)cn2)c(C#N)c1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile?
The InChIKey is VGFHKACRJQEAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-2-16-7-10-3-4-13(11(5-10)6-15)18-9-12(14)8-17-18/h3-5,8-9,16H,2,7H2,1H3.
What are the key properties of 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile?
2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile is sourced from PubChem (CID 114063830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).