2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid

C19H13F3N2O3 — CID 141222501

IUPAC2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid
SMILESCc1ccc(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1C(=O)C(=O)O
InChIInChI=1S/C19H13F3N2O3/c1-11-5-6-12(9-15(11)17(25)18(26)27)16-7-8-24(23-16)14-4-2-3-13(10-14)19(20,21)22/h2-10H,1H3,(H,26,27)
InChIKeyBRZHWDRNLWPNEE-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.13
Rot. Bonds4

About 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid

2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid (PubChem CID 141222501) has the molecular formula C19H13F3N2O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid
PubChem CID141222501
Molecular FormulaC19H13F3N2O3
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid
SMILESCc1ccc(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1C(=O)C(=O)O
InChIInChI=1S/C19H13F3N2O3/c1-11-5-6-12(9-15(11)17(25)18(26)27)16-7-8-24(23-16)14-4-2-3-13(10-14)19(20,21)22/h2-10H,1H3,(H,26,27)
InChIKeyBRZHWDRNLWPNEE-UHFFFAOYSA-N
XLogP4.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479691
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid
CID 58156745
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 118404782
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 119504405
N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436171
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 119504404
3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072339
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479697
2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 82362503

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid (CID 141222501) is 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid is Cc1ccc(-c2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1C(=O)C(=O)O.
What is the InChIKey of 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid?
The InChIKey is BRZHWDRNLWPNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3/c1-11-5-6-12(9-15(11)17(25)18(26)27)16-7-8-24(23-16)14-4-2-3-13(10-14)19(20,21)22/h2-10H,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid?
2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid has a molecular weight of 374.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 141222501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).