3,5-dimethyl-1H-pyrazole-4-carbaldehyde

C6H8N2O — CID 3552888

IUPAC3,5-dimethyl-1H-pyrazole-4-carbaldehyde
SMILESCc1n[nH]c(C)c1C=O
InChIInChI=1S/C6H8N2O/c1-4-6(3-9)5(2)8-7-4/h3H,1-2H3,(H,7,8)
InChIKeyFQBOXJRHEZGATR-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.84
Rot. Bonds1

About 3,5-dimethyl-1H-pyrazole-4-carbaldehyde

3,5-dimethyl-1H-pyrazole-4-carbaldehyde (PubChem CID 3552888) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole-4-carbaldehyde
PubChem CID3552888
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name3,5-dimethyl-1H-pyrazole-4-carbaldehyde
SMILESCc1n[nH]c(C)c1C=O
InChIInChI=1S/C6H8N2O/c1-4-6(3-9)5(2)8-7-4/h3H,1-2H3,(H,7,8)
InChIKeyFQBOXJRHEZGATR-UHFFFAOYSA-N
XLogP0.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 239664
1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
CID 684132
4,5-dimethyl-1H-pyrazole-3-carbaldehyde
CID 20768793
4-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde
CID 45923675
1-(5-amino-3-methyl-1H-pyrazol-4-yl)ethanone
CID 12058299
5-(chloromethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87289583
5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87617609
3-(difluoromethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxamide
CID 90102522
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 121213179
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 121213180
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 126992732
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 133664642

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1H-pyrazole-4-carbaldehyde (CID 3552888) is 3,5-dimethyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole-4-carbaldehyde is Cc1n[nH]c(C)c1C=O.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is FQBOXJRHEZGATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-4-6(3-9)5(2)8-7-4/h3H,1-2H3,(H,7,8).
What are the key properties of 3,5-dimethyl-1H-pyrazole-4-carbaldehyde?
3,5-dimethyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 3552888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).