1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine

C13H26N4 — CID 66019860

IUPAC1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine
SMILESCCCc1nn(C)c(NCCCC(C)C)c1N
InChIInChI=1S/C13H26N4/c1-5-7-11-12(14)13(17(4)16-11)15-9-6-8-10(2)3/h10,15H,5-9,14H2,1-4H3
InChIKeyWAXXDHFBQUKWKO-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.80
Rot. Bonds7

About 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine

1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine (PubChem CID 66019860) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine.

Molecular Properties

Compound Name1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine
PubChem CID66019860
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine
SMILESCCCc1nn(C)c(NCCCC(C)C)c1N
InChIInChI=1S/C13H26N4/c1-5-7-11-12(14)13(17(4)16-11)15-9-6-8-10(2)3/h10,15H,5-9,14H2,1-4H3
InChIKeyWAXXDHFBQUKWKO-UHFFFAOYSA-N
XLogP2.80
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.80
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-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine?
The IUPAC name of 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine (CID 66019860) is 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine.
What is the SMILES notation for 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine?
The canonical SMILES for 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine is CCCc1nn(C)c(NCCCC(C)C)c1N.
What is the InChIKey of 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine?
The InChIKey is WAXXDHFBQUKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-5-7-11-12(14)13(17(4)16-11)15-9-6-8-10(2)3/h10,15H,5-9,14H2,1-4H3.
What are the key properties of 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine?
1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine has a molecular weight of 238.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-N-(4-methylpentyl)-3-propylpyrazole-4,5-diamine is sourced from PubChem (CID 66019860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).