4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile

C12H12ClN5 — CID 115320073

IUPAC4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCCn2cc(N)cn2)cc1Cl
InChIInChI=1S/C12H12ClN5/c13-12-5-11(2-1-9(12)6-14)16-3-4-18-8-10(15)7-17-18/h1-2,5,7-8,16H,3-4,15H2
InChIKeyWWUZADJIAJSWKI-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.10
Rot. Bonds4

About 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile

4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile (PubChem CID 115320073) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile
PubChem CID115320073
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCCn2cc(N)cn2)cc1Cl
InChIInChI=1S/C12H12ClN5/c13-12-5-11(2-1-9(12)6-14)16-3-4-18-8-10(15)7-17-18/h1-2,5,7-8,16H,3-4,15H2
InChIKeyWWUZADJIAJSWKI-UHFFFAOYSA-N
XLogP2.10
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile (CID 115320073) is 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile is N#Cc1ccc(NCCn2cc(N)cn2)cc1Cl.
What is the InChIKey of 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile?
The InChIKey is WWUZADJIAJSWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c13-12-5-11(2-1-9(12)6-14)16-3-4-18-8-10(15)7-17-18/h1-2,5,7-8,16H,3-4,15H2.
What are the key properties of 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile?
4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile has a molecular weight of 261.72 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 115320073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).