3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride

C6H12Cl3N3 — CID 54759003

IUPAC3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCn1cc(Cl)cn1
InChIInChI=1S/C6H10ClN3.2ClH/c7-6-4-9-10(5-6)3-1-2-8;;/h4-5H,1-3,8H2;2*1H
InChIKeyBWKKPBPJQZCNJS-UHFFFAOYSA-N
MW232.54 g/mol
LogP1.73
Rot. Bonds3

About 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride

3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride (PubChem CID 54759003) has the molecular formula C6H12Cl3N3 and a molecular weight of 232.54 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride
PubChem CID54759003
Molecular FormulaC6H12Cl3N3
Molecular Weight232.54 g/mol
Exact Mass231.01
IUPAC Name3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCn1cc(Cl)cn1
InChIInChI=1S/C6H10ClN3.2ClH/c7-6-4-9-10(5-6)3-1-2-8;;/h4-5H,1-3,8H2;2*1H
InChIKeyBWKKPBPJQZCNJS-UHFFFAOYSA-N
XLogP1.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride?
The IUPAC name of 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride (CID 54759003) is 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride is Cl.Cl.NCCCn1cc(Cl)cn1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride?
The InChIKey is BWKKPBPJQZCNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3.2ClH/c7-6-4-9-10(5-6)3-1-2-8;;/h4-5H,1-3,8H2;2*1H.
What are the key properties of 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride?
3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride has a molecular weight of 232.54 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 54759003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).