2-hexyl-5-methylpyrazole-3-carbaldehyde

C11H18N2O — CID 139675232

IUPAC2-hexyl-5-methylpyrazole-3-carbaldehyde
SMILESCCCCCCn1nc(C)cc1C=O
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-7-13-11(9-14)8-10(2)12-13/h8-9H,3-7H2,1-2H3
InChIKeyNEPWVJGXMOLHSH-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.58
Rot. Bonds6

About 2-hexyl-5-methylpyrazole-3-carbaldehyde

2-hexyl-5-methylpyrazole-3-carbaldehyde (PubChem CID 139675232) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-hexyl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-hexyl-5-methylpyrazole-3-carbaldehyde
PubChem CID139675232
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-hexyl-5-methylpyrazole-3-carbaldehyde
SMILESCCCCCCn1nc(C)cc1C=O
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-7-13-11(9-14)8-10(2)12-13/h8-9H,3-7H2,1-2H3
InChIKeyNEPWVJGXMOLHSH-UHFFFAOYSA-N
XLogP2.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hexyl-5-methylpyrazole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptyl-5-methylpyrazole-3-carbaldehyde
CID 139675296
5-methyl-2-propylpyrazole-3-carbaldehyde
CID 102538374
1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675345
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]octan-1-amine
CID 115573303
2-butyl-5-methylpyrazole-3-carboxylic acid
CID 68714400
(2-dodecyl-5-methylpyrazol-3-yl) ethyl carbonate
CID 10337231
1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139674916
1-heptyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675123
1-hexyl-5-methylpyrazole-4-carbaldehyde
CID 139674807
1-butyl-5-chloro-3-methylpyrazole
CID 66021188
4-methyl-1-pentylpyrazole-5-carbaldehyde
CID 139675101
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-methylpyrazole-3-carbaldehyde?
The IUPAC name of 2-hexyl-5-methylpyrazole-3-carbaldehyde (CID 139675232) is 2-hexyl-5-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 2-hexyl-5-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 2-hexyl-5-methylpyrazole-3-carbaldehyde is CCCCCCn1nc(C)cc1C=O.
What is the InChIKey of 2-hexyl-5-methylpyrazole-3-carbaldehyde?
The InChIKey is NEPWVJGXMOLHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-4-5-6-7-13-11(9-14)8-10(2)12-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-5-methylpyrazole-3-carbaldehyde?
2-hexyl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 194.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 139675232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).