2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid

C12H11F3N2O3 — CID 123904597

IUPAC2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid
SMILESCOc1ccc(N2NCC(C(=O)O)=C2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3/c1-20-8-4-2-7(3-5-8)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-5,16H,6H2,1H3,(H,18,19)
InChIKeyHJRQTHFYPDPIGU-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.92
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid

2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid (PubChem CID 123904597) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid
PubChem CID123904597
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid
SMILESCOc1ccc(N2NCC(C(=O)O)=C2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3/c1-20-8-4-2-7(3-5-8)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-5,16H,6H2,1H3,(H,18,19)
InChIKeyHJRQTHFYPDPIGU-UHFFFAOYSA-N
XLogP1.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-5-(propanoylamino)phenyl]-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
CID 142379993
(2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 124917054
1-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57363347
3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid
CID 82372046
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
3-hydroxy-2-(4-methoxyphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid
CID 137000087
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid (CID 123904597) is 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid is COc1ccc(N2NCC(C(=O)O)=C2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid?
The InChIKey is HJRQTHFYPDPIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-20-8-4-2-7(3-5-8)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-5,16H,6H2,1H3,(H,18,19).
What are the key properties of 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid?
2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid has a molecular weight of 288.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 123904597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).