5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde

C11H8F2N2O — CID 83822735

IUPAC5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
SMILESCn1nc(C=O)cc1-c1ccc(F)cc1F
InChIInChI=1S/C11H8F2N2O/c1-15-11(5-8(6-16)14-15)9-3-2-7(12)4-10(9)13/h2-6H,1H3
InChIKeyJMRLYVMPCNXJOY-UHFFFAOYSA-N
MW222.19 g/mol
LogP2.18
Rot. Bonds2

About 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde

5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde (PubChem CID 83822735) has the molecular formula C11H8F2N2O and a molecular weight of 222.19 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
PubChem CID83822735
Molecular FormulaC11H8F2N2O
Molecular Weight222.19 g/mol
Exact Mass222.06
IUPAC Name5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
SMILESCn1nc(C=O)cc1-c1ccc(F)cc1F
InChIInChI=1S/C11H8F2N2O/c1-15-11(5-8(6-16)14-15)9-3-2-7(12)4-10(9)13/h2-6H,1H3
InChIKeyJMRLYVMPCNXJOY-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 52.18
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

5-(2,4-dimethylphenyl)-1-methylpyrazole-3-carbaldehyde
CID 83821453
5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822737
5-(4-ethylphenyl)-1-methylpyrazole-3-carbaldehyde
CID 28808628
2,4-difluoro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 90393863
cyclopropylmethyl 3-[5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]propanoate
CID 167058198
2,4-difluoro-N-methylaniline;1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carbaldehyde
CID 144982732
methyl 2-[2-[5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]oxyacetyl]oxypropanoate
CID 167058186
5-amino-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonitrile
CID 22310003
[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159358
5-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 155293864
2-[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82476618
5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzaldehyde
CID 58542031

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde (CID 83822735) is 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde is Cn1nc(C=O)cc1-c1ccc(F)cc1F.
What is the InChIKey of 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?
The InChIKey is JMRLYVMPCNXJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O/c1-15-11(5-8(6-16)14-15)9-3-2-7(12)4-10(9)13/h2-6H,1H3.
What are the key properties of 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?
5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde has a molecular weight of 222.19 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 83822735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).