2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride

C8H14Cl3N3 — CID 90484319

IUPAC2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride
SMILESCCC(CN)n1nc(C)c(Cl)c1Cl.Cl
InChIInChI=1S/C8H13Cl2N3.ClH/c1-3-6(4-11)13-8(10)7(9)5(2)12-13;/h6H,3-4,11H2,1-2H3;1H
InChIKeyIZANDHRDXFIXGS-UHFFFAOYSA-N
MW258.58 g/mol
LogP2.83
Rot. Bonds3

About 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride

2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride (PubChem CID 90484319) has the molecular formula C8H14Cl3N3 and a molecular weight of 258.58 g/mol. Its IUPAC name is 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride
PubChem CID90484319
Molecular FormulaC8H14Cl3N3
Molecular Weight258.58 g/mol
Exact Mass257.03
IUPAC Name2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride
SMILESCCC(CN)n1nc(C)c(Cl)c1Cl.Cl
InChIInChI=1S/C8H13Cl2N3.ClH/c1-3-6(4-11)13-8(10)7(9)5(2)12-13;/h6H,3-4,11H2,1-2H3;1H
InChIKeyIZANDHRDXFIXGS-UHFFFAOYSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride?
The IUPAC name of 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride (CID 90484319) is 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride?
The canonical SMILES for 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride is CCC(CN)n1nc(C)c(Cl)c1Cl.Cl.
What is the InChIKey of 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride?
The InChIKey is IZANDHRDXFIXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2N3.ClH/c1-3-6(4-11)13-8(10)7(9)5(2)12-13;/h6H,3-4,11H2,1-2H3;1H.
What are the key properties of 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride?
2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride has a molecular weight of 258.58 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-3-methylpyrazol-1-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 90484319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).