1-hexyl-5-methylpyrazole-4-carbaldehyde

C11H18N2O — CID 139674807

IUPAC1-hexyl-5-methylpyrazole-4-carbaldehyde
SMILESCCCCCCn1ncc(C=O)c1C
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-7-13-10(2)11(9-14)8-12-13/h8-9H,3-7H2,1-2H3
InChIKeyHUUOWWPDJZSFNS-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.58
Rot. Bonds6

About 1-hexyl-5-methylpyrazole-4-carbaldehyde

1-hexyl-5-methylpyrazole-4-carbaldehyde (PubChem CID 139674807) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-hexyl-5-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-hexyl-5-methylpyrazole-4-carbaldehyde
PubChem CID139674807
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-hexyl-5-methylpyrazole-4-carbaldehyde
SMILESCCCCCCn1ncc(C=O)c1C
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-7-13-10(2)11(9-14)8-12-13/h8-9H,3-7H2,1-2H3
InChIKeyHUUOWWPDJZSFNS-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'}

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Related Compounds

4-methyl-1-pentylpyrazole-5-carbaldehyde
CID 139675101
3-(4-formyl-5-methylpyrazol-1-yl)propanenitrile
CID 60866319
2-hexyl-5-methylpyrazole-3-carbaldehyde
CID 139675232
2-heptyl-5-methylpyrazole-3-carbaldehyde
CID 139675296
5-propan-2-yl-1-propylpyrazole-4-carbaldehyde
CID 112712313
N-[(5-methyl-1-propylpyrazol-4-yl)methylidene]hydroxylamine
CID 940393
N-hexyl-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19551972
1-butyl-4-nitropyrazole-5-carbaldehyde
CID 139674849
3-(5-methyl-1-propylpyrazol-4-yl)prop-2-en-1-amine
CID 169464750
1-butyl-5-methylpyrazole-4-sulfonyl chloride
CID 19620104
S-[3-(5-methyl-1-propylpyrazol-4-yl)prop-2-enyl] ethanethioate
CID 169458551
1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde
CID 63276615

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-hexyl-5-methylpyrazole-4-carbaldehyde (CID 139674807) is 1-hexyl-5-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-hexyl-5-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-hexyl-5-methylpyrazole-4-carbaldehyde is CCCCCCn1ncc(C=O)c1C.
What is the InChIKey of 1-hexyl-5-methylpyrazole-4-carbaldehyde?
The InChIKey is HUUOWWPDJZSFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-4-5-6-7-13-10(2)11(9-14)8-12-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-hexyl-5-methylpyrazole-4-carbaldehyde?
1-hexyl-5-methylpyrazole-4-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 1-hexyl-5-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 139674807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).