7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde

C13H10F2N2O2 — CID 169153120

IUPAC7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde
SMILESCC1=NN2c3cc(F)c(F)cc3C(=O)C(C=O)C2C1
InChIInChI=1S/C13H10F2N2O2/c1-6-2-11-8(5-18)13(19)7-3-9(14)10(15)4-12(7)17(11)16-6/h3-5,8,11H,2H2,1H3
InChIKeyOUIKBXBUXZUOTK-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.93
Rot. Bonds1

About 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde

7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde (PubChem CID 169153120) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde.

Molecular Properties

Compound Name7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde
PubChem CID169153120
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC Name7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde
SMILESCC1=NN2c3cc(F)c(F)cc3C(=O)C(C=O)C2C1
InChIInChI=1S/C13H10F2N2O2/c1-6-2-11-8(5-18)13(19)7-3-9(14)10(15)4-12(7)17(11)16-6/h3-5,8,11H,2H2,1H3
InChIKeyOUIKBXBUXZUOTK-UHFFFAOYSA-N
XLogP1.93
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.93
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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Related Compounds

6,7-Difluoro-4-oxo-1-propan-2-yl-2,3-dihydroquinoline-3-carbaldehyde
CID 156473436
1-Cyclopropyl-6,7-difluoro-4-oxo-2,3-dihydroquinoline-3-carbaldehyde
CID 156487745
7,8-difluoro-1-methyl-5-oxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde
CID 169152746
7,8-difluoro-1-methyl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]quinoline-4-carbaldehyde
CID 169152928
7,8-difluoro-2-methyl-3a,4-dihydro-3H-pyrazolo[1,5-a]quinolin-5-one
CID 169153189
8,9-Difluoro-6-oxo-1,2,3,4,4a,5-hexahydrobenzo[c]quinolizine-5-carbaldehyde
CID 169153213
7,8-difluoro-2-methyl-5-oxo-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde
CID 169153286
8,9-Difluoro-6-oxo-1,2,3,4-tetrahydrobenzo[c]quinolizine-5-carbaldehyde
CID 169153362
6,7-Difluoro-1,3,8-tri(propan-2-yl)cinnolin-4-one
CID 176762615
6-Fluoro-1-methyl-3-(piperidine-1-carbonyl)cinnolin-4-one
CID 52016781
6-Fluoro-1-methyl-3-(4-methylpiperidine-1-carbonyl)cinnolin-4-one
CID 52016782
1-Ethyl-6-fluoro-3-(4-methylpiperidine-1-carbonyl)cinnolin-4-one
CID 52016978

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde?
The IUPAC name of 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde (CID 169153120) is 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde.
What is the SMILES notation for 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde?
The canonical SMILES for 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde is CC1=NN2c3cc(F)c(F)cc3C(=O)C(C=O)C2C1.
What is the InChIKey of 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde?
The InChIKey is OUIKBXBUXZUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c1-6-2-11-8(5-18)13(19)7-3-9(14)10(15)4-12(7)17(11)16-6/h3-5,8,11H,2H2,1H3.
What are the key properties of 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde?
7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde has a molecular weight of 264.23 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-2-methyl-5-oxo-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde is sourced from PubChem (CID 169153120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).