2-heptyl-5-methylpyrazole-3-carbaldehyde

C12H20N2O — CID 139675296

IUPAC2-heptyl-5-methylpyrazole-3-carbaldehyde
SMILESCCCCCCCn1nc(C)cc1C=O
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-7-8-14-12(10-15)9-11(2)13-14/h9-10H,3-8H2,1-2H3
InChIKeyHFQYXVAEAUXQRS-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.97
Rot. Bonds7

About 2-heptyl-5-methylpyrazole-3-carbaldehyde

2-heptyl-5-methylpyrazole-3-carbaldehyde (PubChem CID 139675296) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-heptyl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-heptyl-5-methylpyrazole-3-carbaldehyde
PubChem CID139675296
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name2-heptyl-5-methylpyrazole-3-carbaldehyde
SMILESCCCCCCCn1nc(C)cc1C=O
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-7-8-14-12(10-15)9-11(2)13-14/h9-10H,3-8H2,1-2H3
InChIKeyHFQYXVAEAUXQRS-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.97
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'}

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Related Compounds

2-hexyl-5-methylpyrazole-3-carbaldehyde
CID 139675232
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-heptyl-5-methylpyrazole-3-carbaldehyde?
The IUPAC name of 2-heptyl-5-methylpyrazole-3-carbaldehyde (CID 139675296) is 2-heptyl-5-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 2-heptyl-5-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 2-heptyl-5-methylpyrazole-3-carbaldehyde is CCCCCCCn1nc(C)cc1C=O.
What is the InChIKey of 2-heptyl-5-methylpyrazole-3-carbaldehyde?
The InChIKey is HFQYXVAEAUXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-4-5-6-7-8-14-12(10-15)9-11(2)13-14/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-5-methylpyrazole-3-carbaldehyde?
2-heptyl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 208.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 139675296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).