4,5-diamino-1-hexylpyrazole-3-carbonitrile

C10H17N5 — CID 66770107

IUPAC4,5-diamino-1-hexylpyrazole-3-carbonitrile
SMILESCCCCCCn1nc(C#N)c(N)c1N
InChIInChI=1S/C10H17N5/c1-2-3-4-5-6-15-10(13)9(12)8(7-11)14-15/h2-6,12-13H2,1H3
InChIKeyVAQYNTWDYFAWTM-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.50
Rot. Bonds5

About 4,5-diamino-1-hexylpyrazole-3-carbonitrile

4,5-diamino-1-hexylpyrazole-3-carbonitrile (PubChem CID 66770107) has the molecular formula C10H17N5 and a molecular weight of 207.28 g/mol. Its IUPAC name is 4,5-diamino-1-hexylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4,5-diamino-1-hexylpyrazole-3-carbonitrile
PubChem CID66770107
Molecular FormulaC10H17N5
Molecular Weight207.28 g/mol
Exact Mass207.15
IUPAC Name4,5-diamino-1-hexylpyrazole-3-carbonitrile
SMILESCCCCCCn1nc(C#N)c(N)c1N
InChIInChI=1S/C10H17N5/c1-2-3-4-5-6-15-10(13)9(12)8(7-11)14-15/h2-6,12-13H2,1H3
InChIKeyVAQYNTWDYFAWTM-UHFFFAOYSA-N
XLogP1.50
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4,5-diamino-1-hexylpyrazole-3-carbonitrile?
The IUPAC name of 4,5-diamino-1-hexylpyrazole-3-carbonitrile (CID 66770107) is 4,5-diamino-1-hexylpyrazole-3-carbonitrile.
What is the SMILES notation for 4,5-diamino-1-hexylpyrazole-3-carbonitrile?
The canonical SMILES for 4,5-diamino-1-hexylpyrazole-3-carbonitrile is CCCCCCn1nc(C#N)c(N)c1N.
What is the InChIKey of 4,5-diamino-1-hexylpyrazole-3-carbonitrile?
The InChIKey is VAQYNTWDYFAWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5/c1-2-3-4-5-6-15-10(13)9(12)8(7-11)14-15/h2-6,12-13H2,1H3.
What are the key properties of 4,5-diamino-1-hexylpyrazole-3-carbonitrile?
4,5-diamino-1-hexylpyrazole-3-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-1-hexylpyrazole-3-carbonitrile is sourced from PubChem (CID 66770107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).