5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid

C15H15F2N3O2 — CID 178088082

IUPAC5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
SMILESC[C@H]1N(c2cc(C(=O)O)nn2-c2ccc(F)cc2)C[C@@]1(C)F
InChIInChI=1S/C15H15F2N3O2/c1-9-15(2,17)8-19(9)13-7-12(14(21)22)18-20(13)11-5-3-10(16)4-6-11/h3-7,9H,8H2,1-2H3,(H,21,22)/t9-,15-/m1/s1
InChIKeyGIKBAGQNNZYUEY-RFAUZJTJSA-N
MW307.30 g/mol
LogP2.65
Rot. Bonds3

About 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid

5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 178088082) has the molecular formula C15H15F2N3O2 and a molecular weight of 307.30 g/mol. Its IUPAC name is 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
PubChem CID178088082
Molecular FormulaC15H15F2N3O2
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
SMILESC[C@H]1N(c2cc(C(=O)O)nn2-c2ccc(F)cc2)C[C@@]1(C)F
InChIInChI=1S/C15H15F2N3O2/c1-9-15(2,17)8-19(9)13-7-12(14(21)22)18-20(13)11-5-3-10(16)4-6-11/h3-7,9H,8H2,1-2H3,(H,21,22)/t9-,15-/m1/s1
InChIKeyGIKBAGQNNZYUEY-RFAUZJTJSA-N
XLogP2.65
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087770
ethyl 5-[(2R,3S)-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087788
1-(4-fluorophenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362057
6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785649
1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid
CID 56926008
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620
5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 118395944
ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088211
ethyl 5-(3,3-difluoro-2-methylcyclobutyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087940
6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 124589320
5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 82089498
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid (CID 178088082) is 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid is C[C@H]1N(c2cc(C(=O)O)nn2-c2ccc(F)cc2)C[C@@]1(C)F.
What is the InChIKey of 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is GIKBAGQNNZYUEY-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H15F2N3O2/c1-9-15(2,17)8-19(9)13-7-12(14(21)22)18-20(13)11-5-3-10(16)4-6-11/h3-7,9H,8H2,1-2H3,(H,21,22)/t9-,15-/m1/s1.
What are the key properties of 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid?
5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 178088082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).