3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid

C14H13F3N2O2 — CID 82528030

IUPAC3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-9-10(6-7-13(20)21)8-18-19(9)12-5-3-2-4-11(12)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,21)
InChIKeyIZZXDWCCRQEDLB-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.22
Rot. Bonds4

About 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid

3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid (PubChem CID 82528030) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
PubChem CID82528030
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-9-10(6-7-13(20)21)8-18-19(9)12-5-3-2-4-11(12)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,21)
InChIKeyIZZXDWCCRQEDLB-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 82528037
3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
CID 115069455
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 82528031
5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 82528028
3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115068462
3-[5-amino-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115069456
3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid
CID 82528185
[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 115069424
5-amino-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 82365365
2-[5-methyl-1-(2-propan-2-ylphenyl)pyrazol-4-yl]acetic acid
CID 82528610
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid (CID 82528030) is 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)cnn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The InChIKey is IZZXDWCCRQEDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9-10(6-7-13(20)21)8-18-19(9)12-5-3-2-4-11(12)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,21).
What are the key properties of 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid has a molecular weight of 298.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 82528030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).