5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole

C15H28N2 — CID 135215314

IUPAC5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole
SMILESCC(C)CCCCC1C=C(CCC(C)C)N=N1
InChIInChI=1S/C15H28N2/c1-12(2)7-5-6-8-14-11-15(17-16-14)10-9-13(3)4/h11-14H,5-10H2,1-4H3
InChIKeyWFIAWZQXXZNUAY-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.36
Rot. Bonds8

About 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole

5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole (PubChem CID 135215314) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole.

Molecular Properties

Compound Name5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole
PubChem CID135215314
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole
SMILESCC(C)CCCCC1C=C(CCC(C)C)N=N1
InChIInChI=1S/C15H28N2/c1-12(2)7-5-6-8-14-11-15(17-16-14)10-9-13(3)4/h11-14H,5-10H2,1-4H3
InChIKeyWFIAWZQXXZNUAY-UHFFFAOYSA-N
XLogP5.36
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole?
The IUPAC name of 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole (CID 135215314) is 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole.
What is the SMILES notation for 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole?
The canonical SMILES for 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole is CC(C)CCCCC1C=C(CCC(C)C)N=N1.
What is the InChIKey of 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole?
The InChIKey is WFIAWZQXXZNUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-12(2)7-5-6-8-14-11-15(17-16-14)10-9-13(3)4/h11-14H,5-10H2,1-4H3.
What are the key properties of 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole?
5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole has a molecular weight of 236.40 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-3-(5-methylhexyl)-3H-pyrazole is sourced from PubChem (CID 135215314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).