1-hexylpyrazole-3,4-diamine

C9H18N4 — CID 122672209

IUPAC1-hexylpyrazole-3,4-diamine
SMILESCCCCCCn1cc(N)c(N)n1
InChIInChI=1S/C9H18N4/c1-2-3-4-5-6-13-7-8(10)9(11)12-13/h7H,2-6,10H2,1H3,(H2,11,12)
InChIKeyWJCPKAATOASNQX-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.63
Rot. Bonds5

About 1-hexylpyrazole-3,4-diamine

1-hexylpyrazole-3,4-diamine (PubChem CID 122672209) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-hexylpyrazole-3,4-diamine.

Molecular Properties

Compound Name1-hexylpyrazole-3,4-diamine
PubChem CID122672209
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name1-hexylpyrazole-3,4-diamine
SMILESCCCCCCn1cc(N)c(N)n1
InChIInChI=1S/C9H18N4/c1-2-3-4-5-6-13-7-8(10)9(11)12-13/h7H,2-6,10H2,1H3,(H2,11,12)
InChIKeyWJCPKAATOASNQX-UHFFFAOYSA-N
XLogP1.63
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrazole-3,4-diamine?
The IUPAC name of 1-hexylpyrazole-3,4-diamine (CID 122672209) is 1-hexylpyrazole-3,4-diamine.
What is the SMILES notation for 1-hexylpyrazole-3,4-diamine?
The canonical SMILES for 1-hexylpyrazole-3,4-diamine is CCCCCCn1cc(N)c(N)n1.
What is the InChIKey of 1-hexylpyrazole-3,4-diamine?
The InChIKey is WJCPKAATOASNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-2-3-4-5-6-13-7-8(10)9(11)12-13/h7H,2-6,10H2,1H3,(H2,11,12).
What are the key properties of 1-hexylpyrazole-3,4-diamine?
1-hexylpyrazole-3,4-diamine has a molecular weight of 182.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrazole-3,4-diamine is sourced from PubChem (CID 122672209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).