1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde

C13H12F2N2O — CID 82920650

IUPAC1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(Cc2ccc(F)c(F)c2)c(C)c1C=O
InChIInChI=1S/C13H12F2N2O/c1-8-11(7-18)9(2)17(16-8)6-10-3-4-12(14)13(15)5-10/h3-5,7H,6H2,1-2H3
InChIKeyUYGLRHKQNVSNHA-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.64
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde

1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 82920650) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID82920650
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(Cc2ccc(F)c(F)c2)c(C)c1C=O
InChIInChI=1S/C13H12F2N2O/c1-8-11(7-18)9(2)17(16-8)6-10-3-4-12(14)13(15)5-10/h3-5,7H,6H2,1-2H3
InChIKeyUYGLRHKQNVSNHA-UHFFFAOYSA-N
XLogP2.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.64
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

1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283
3,5-dimethyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazole-4-carbaldehyde
CID 64785210
5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
CID 63278998
3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole
CID 163921915
1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 107889706
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
2-[(3,4-difluorophenyl)methyl]-5,6-dimethoxypyridazin-3-one
CID 101125632
2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 107881978
3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
CID 6486756
methyl 2-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzoate
CID 103864158
3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carbaldehyde
CID 107045387
4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole
CID 107887222

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde (CID 82920650) is 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(Cc2ccc(F)c(F)c2)c(C)c1C=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is UYGLRHKQNVSNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-8-11(7-18)9(2)17(16-8)6-10-3-4-12(14)13(15)5-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 250.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82920650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).