1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde

C12H10F2N2O3 — CID 155304034

IUPAC1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C=O
InChIInChI=1S/C12H10F2N2O3/c1-7-10(6-17)11(18)16(15-7)8-2-4-9(5-3-8)19-12(13)14/h2-6,10,12H,1H3
InChIKeyAAUNPUBZUOSHJM-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde

1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde (PubChem CID 155304034) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde
PubChem CID155304034
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C=O
InChIInChI=1S/C12H10F2N2O3/c1-7-10(6-17)11(18)16(15-7)8-2-4-9(5-3-8)19-12(13)14/h2-6,10,12H,1H3
InChIKeyAAUNPUBZUOSHJM-UHFFFAOYSA-N
XLogP1.83
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde (CID 155304034) is 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C=O.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde?
The InChIKey is AAUNPUBZUOSHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-7-10(6-17)11(18)16(15-7)8-2-4-9(5-3-8)19-12(13)14/h2-6,10,12H,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde?
1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde has a molecular weight of 268.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 155304034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).