1,3,5-trimethylpyrazole-4-carbaldehyde

C7H10N2O — CID 736515

IUPAC1,3,5-trimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(C)c1C=O
InChIInChI=1S/C7H10N2O/c1-5-7(4-10)6(2)9(3)8-5/h4H,1-3H3
InChIKeyHMTUBXVXHHITGO-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.85
Rot. Bonds1

About 1,3,5-trimethylpyrazole-4-carbaldehyde

1,3,5-trimethylpyrazole-4-carbaldehyde (PubChem CID 736515) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 1,3,5-trimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3,5-trimethylpyrazole-4-carbaldehyde
PubChem CID736515
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name1,3,5-trimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(C)c1C=O
InChIInChI=1S/C7H10N2O/c1-5-7(4-10)6(2)9(3)8-5/h4H,1-3H3
InChIKeyHMTUBXVXHHITGO-UHFFFAOYSA-N
XLogP0.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-1H-pyrazole-4-carbonyl chloride
CID 13637622
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 3157461
1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 136903
1,3,5-trimethyl-1H-pyrazole-4-carbohydrazide
CID 1472343
4-Formyl-3,5-dimethyl-1H-pyrazole-1-propanoic acid
CID 30491485
3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde
CID 6486756
1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 24693890
methyl 3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoate
CID 30491482
1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 54593716
5-Chloro-3-ethyl-1-methyl-1h-pyrazole-4-carbaldehyde
CID 2757508
1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 2776936
1-Isopropyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 5230052

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1,3,5-trimethylpyrazole-4-carbaldehyde (CID 736515) is 1,3,5-trimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3,5-trimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1,3,5-trimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(C)c1C=O.
What is the InChIKey of 1,3,5-trimethylpyrazole-4-carbaldehyde?
The InChIKey is HMTUBXVXHHITGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-5-7(4-10)6(2)9(3)8-5/h4H,1-3H3.
What are the key properties of 1,3,5-trimethylpyrazole-4-carbaldehyde?
1,3,5-trimethylpyrazole-4-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 736515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).