5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid

C15H14F3N3O3 — CID 2812271

IUPAC5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)12-8-9-21(20-12)11-6-4-10(5-7-11)19-13(22)2-1-3-14(23)24/h4-9H,1-3H2,(H,19,22)(H,23,24)
InChIKeyPVHMMTDQWNVSNQ-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.08
Rot. Bonds6

About 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid

5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid (PubChem CID 2812271) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid
PubChem CID2812271
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)12-8-9-21(20-12)11-6-4-10(5-7-11)19-13(22)2-1-3-14(23)24/h4-9H,1-3H2,(H,19,22)(H,23,24)
InChIKeyPVHMMTDQWNVSNQ-UHFFFAOYSA-N
XLogP3.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]anilino}butanoic acid
CID 2812274
4-oxo-4-{4-[5-(trifluoromethyl)-1H-pyrazol-1-yl]anilino}but-2-enoic acid
CID 5712236
5-oxo-3-phenyl-5-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]anilino}pentanoic acid
CID 2812273
4-oxo-4-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]anilino}but-2-enoic acid
CID 5714498
5-oxo-5-[(1-phenyl-1H-pyrazol-3-yl)amino]pentanoic acid
CID 661242
2-(1-phenyl-1H-pyrazol-3-yl)acetic acid
CID 13036402
2-(1-(4-fluorophenyl)-1H-pyrazol-3-yl)acetic acid
CID 54595655
2-(1-methyl-5-oxo-4H-pyrazol-3-yl)-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
CID 71844252
2-methyl-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]cyclopropane-1-carboxamide
CID 71886855
1-(3-Fluorophenyl)-5-carboxymethylpyrazole
CID 22379944
2-methyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 22953741
N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
CID 71199648

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid?
The IUPAC name of 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid (CID 2812271) is 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid is O=C(O)CCCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid?
The InChIKey is PVHMMTDQWNVSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c16-15(17,18)12-8-9-21(20-12)11-6-4-10(5-7-11)19-13(22)2-1-3-14(23)24/h4-9H,1-3H2,(H,19,22)(H,23,24).
What are the key properties of 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid?
5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid has a molecular weight of 341.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]pentanoic acid is sourced from PubChem (CID 2812271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).