3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid

C17H12F5N3O2 — CID 66888732

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2c1C=CN(C(F)(F)F)C2
InChIInChI=1S/C17H12F5N3O2/c18-11-2-1-10(13(19)7-11)8-25-15-9-24(17(20,21)22)6-5-12(15)14(23-25)3-4-16(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyOBOUNRCLPMBYRM-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.61
Rot. Bonds4

About 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid

3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid (PubChem CID 66888732) has the molecular formula C17H12F5N3O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid
PubChem CID66888732
Molecular FormulaC17H12F5N3O2
Molecular Weight385.29 g/mol
Exact Mass385.08
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2c1C=CN(C(F)(F)F)C2
InChIInChI=1S/C17H12F5N3O2/c18-11-2-1-10(13(19)7-11)8-25-15-9-24(17(20,21)22)6-5-12(15)14(23-25)3-4-16(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyOBOUNRCLPMBYRM-UHFFFAOYSA-N
XLogP3.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344
3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 66888844
1-[1-[(2,4-difluorophenyl)methyl]-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 141360490
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate
CID 66889213
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid
CID 68913179
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753876
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-(2,4-difluorophenyl)-2,2-difluoropropanoic acid
CID 116838253
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid
CID 148655962

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid (CID 66888732) is 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid is O=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2c1C=CN(C(F)(F)F)C2.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is OBOUNRCLPMBYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O2/c18-11-2-1-10(13(19)7-11)8-25-15-9-24(17(20,21)22)6-5-12(15)14(23-25)3-4-16(26)27/h1-7H,8-9H2,(H,26,27).
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid?
3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 385.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 66888732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).