5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde

C14H11F2N3O — CID 87181803

IUPAC5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(-n2ccc3cc(F)c(F)cc32)c1C=O
InChIInChI=1S/C14H11F2N3O/c1-8-10(7-20)14(18(2)17-8)19-4-3-9-5-11(15)12(16)6-13(9)19/h3-7H,1-2H3
InChIKeyQRPUHBCQTHYUSJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.76
Rot. Bonds2

About 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde

5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 87181803) has the molecular formula C14H11F2N3O and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID87181803
Molecular FormulaC14H11F2N3O
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(-n2ccc3cc(F)c(F)cc32)c1C=O
InChIInChI=1S/C14H11F2N3O/c1-8-10(7-20)14(18(2)17-8)19-4-3-9-5-11(15)12(16)6-13(9)19/h3-7H,1-2H3
InChIKeyQRPUHBCQTHYUSJ-UHFFFAOYSA-N
XLogP2.76
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-3-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16022036
1-(4-Fluorophenyl)-3-methyl-5-(1H-pyrrol-1-YL)-N-(2,4,6-trimethylphenyl)-1H-pyrazole-4-carboxamide
CID 16022030
N-benzyl-1-(4-fluorophenyl)-N,3-dimethyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 20915561
2,3-Dihydroindol-1-yl-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936882
2,3-Dihydro-1H-indol-1-YL[3-methyl-1-(3-methylphenyl)-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methanone
CID 20936622
3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 53015682
3-Methyl-1-phenyl-5-(1h-pyrrol-1-yl)-1h-pyrazole-4-carbaldehyde
CID 23147992
2,3-Dihydroindol-1-yl-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20915381
1-[1-(4-Fluorophenyl)-3-methyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]-2,3-dihydro-1H-indole
CID 20915553
(5-Ethyl-1-pyridin-2-ylpyrazol-4-yl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 56822202
5-(2-Fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 58196761
ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 66859033

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde (CID 87181803) is 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(-n2ccc3cc(F)c(F)cc32)c1C=O.
What is the InChIKey of 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is QRPUHBCQTHYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O/c1-8-10(7-20)14(18(2)17-8)19-4-3-9-5-11(15)12(16)6-13(9)19/h3-7H,1-2H3.
What are the key properties of 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 275.26 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87181803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).