4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole

C18H34N2 — CID 134313929

IUPAC4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole
SMILESCC(C)CCCCCCCC1N=NC=C1CCC(C)C
InChIInChI=1S/C18H34N2/c1-15(2)10-8-6-5-7-9-11-18-17(14-19-20-18)13-12-16(3)4/h14-16,18H,5-13H2,1-4H3
InChIKeyHMYIAICOVSVSKN-UHFFFAOYSA-N
MW278.48 g/mol
LogP6.53
Rot. Bonds11

About 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole

4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole (PubChem CID 134313929) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole.

Molecular Properties

Compound Name4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole
PubChem CID134313929
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC Name4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole
SMILESCC(C)CCCCCCCC1N=NC=C1CCC(C)C
InChIInChI=1S/C18H34N2/c1-15(2)10-8-6-5-7-9-11-18-17(14-19-20-18)13-12-16(3)4/h14-16,18H,5-13H2,1-4H3
InChIKeyHMYIAICOVSVSKN-UHFFFAOYSA-N
XLogP6.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.53
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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Related Compounds

3-(3-methylbutyl)-4-(4-methylpentyl)-3H-pyrazole
CID 155337182
4-(5-methylhexyl)-3-(2-methylpropyl)-3H-pyrazole
CID 155643544
5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole
CID 59827218
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
(1-chloro-7-methyloctyl)benzene
CID 83169221
13-methyltetradecylcyclopentane
CID 123698808
1-methyl-2-(7-methyloctyl)cyclopropane
CID 123963548
2,6-bis(6-methylheptyl)phenol
CID 14252215
5-chloro-N-(7-methyloctyl)pyrimidin-2-amine
CID 107816307
1,2-dimethyl-3-(5-methylhexyl)aziridine
CID 146374939
tris(2,7-dimethyloctane);ethane;methane
CID 159869544

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole?
The IUPAC name of 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole (CID 134313929) is 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole.
What is the SMILES notation for 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole?
The canonical SMILES for 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole is CC(C)CCCCCCCC1N=NC=C1CCC(C)C.
What is the InChIKey of 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole?
The InChIKey is HMYIAICOVSVSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2/c1-15(2)10-8-6-5-7-9-11-18-17(14-19-20-18)13-12-16(3)4/h14-16,18H,5-13H2,1-4H3.
What are the key properties of 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole?
4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole has a molecular weight of 278.48 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole is sourced from PubChem (CID 134313929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).