3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one

C20H13F4N3O — CID 146272185

IUPAC3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one
SMILESO=c1[nH]n2ccccc2c1CNc1c(F)c(F)c(-c2ccccc2)c(F)c1F
InChIInChI=1S/C20H13F4N3O/c21-15-14(11-6-2-1-3-7-11)16(22)18(24)19(17(15)23)25-10-12-13-8-4-5-9-27(13)26-20(12)28/h1-9,25H,10H2,(H,26,28)
InChIKeyJTYQJGBTNSWVEO-UHFFFAOYSA-N
MW387.34 g/mol
LogP4.46
Rot. Bonds4

About 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one

3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one (PubChem CID 146272185) has the molecular formula C20H13F4N3O and a molecular weight of 387.34 g/mol. Its IUPAC name is 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one.

Molecular Properties

Compound Name3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one
PubChem CID146272185
Molecular FormulaC20H13F4N3O
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC Name3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one
SMILESO=c1[nH]n2ccccc2c1CNc1c(F)c(F)c(-c2ccccc2)c(F)c1F
InChIInChI=1S/C20H13F4N3O/c21-15-14(11-6-2-1-3-7-11)16(22)18(24)19(17(15)23)25-10-12-13-8-4-5-9-27(13)26-20(12)28/h1-9,25H,10H2,(H,26,28)
InChIKeyJTYQJGBTNSWVEO-UHFFFAOYSA-N
XLogP4.46
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one?
The IUPAC name of 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one (CID 146272185) is 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one.
What is the SMILES notation for 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one?
The canonical SMILES for 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one is O=c1[nH]n2ccccc2c1CNc1c(F)c(F)c(-c2ccccc2)c(F)c1F.
What is the InChIKey of 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one?
The InChIKey is JTYQJGBTNSWVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O/c21-15-14(11-6-2-1-3-7-11)16(22)18(24)19(17(15)23)25-10-12-13-8-4-5-9-27(13)26-20(12)28/h1-9,25H,10H2,(H,26,28).
What are the key properties of 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one?
3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one has a molecular weight of 387.34 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,5,6-tetrafluoro-4-phenylanilino)methyl]-1H-pyrazolo[1,5-a]pyridin-2-one is sourced from PubChem (CID 146272185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).