4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride

C14H16Cl2N4 — CID 70656036

IUPAC4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride
SMILESCCC(N)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1.Cl
InChIInChI=1S/C14H15ClN4.ClH/c1-2-12(17)9-19-6-5-14(18-19)10-3-4-11(8-16)13(15)7-10;/h3-7,12H,2,9,17H2,1H3;1H
InChIKeyABPIKQROGMOMSL-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.23
Rot. Bonds4

About 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride

4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride (PubChem CID 70656036) has the molecular formula C14H16Cl2N4 and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride
PubChem CID70656036
Molecular FormulaC14H16Cl2N4
Molecular Weight311.22 g/mol
Exact Mass310.08
IUPAC Name4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride
SMILESCCC(N)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1.Cl
InChIInChI=1S/C14H15ClN4.ClH/c1-2-12(17)9-19-6-5-14(18-19)10-3-4-11(8-16)13(15)7-10;/h3-7,12H,2,9,17H2,1H3;1H
InChIKeyABPIKQROGMOMSL-UHFFFAOYSA-N
XLogP3.23
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride?
The IUPAC name of 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride (CID 70656036) is 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride.
What is the SMILES notation for 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride?
The canonical SMILES for 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride is CCC(N)Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1.Cl.
What is the InChIKey of 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride?
The InChIKey is ABPIKQROGMOMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4.ClH/c1-2-12(17)9-19-6-5-14(18-19)10-3-4-11(8-16)13(15)7-10;/h3-7,12H,2,9,17H2,1H3;1H.
What are the key properties of 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride?
4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride has a molecular weight of 311.22 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride is sourced from PubChem (CID 70656036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).