1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid

C14H12F3N3O3 — CID 19482868

IUPAC1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)10-2-1-3-11(6-10)19-12(21)4-5-20-8-9(7-18-20)13(22)23/h1-3,6-8H,4-5H2,(H,19,21)(H,22,23)
InChIKeyRJYVEJGLTSFURZ-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.63
Rot. Bonds5

About 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid

1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid (PubChem CID 19482868) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
PubChem CID19482868
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)10-2-1-3-11(6-10)19-12(21)4-5-20-8-9(7-18-20)13(22)23/h1-3,6-8H,4-5H2,(H,19,21)(H,22,23)
InChIKeyRJYVEJGLTSFURZ-UHFFFAOYSA-N
XLogP2.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
1-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483026
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912608
1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483193
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483030

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid (CID 19482868) is 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid?
The InChIKey is RJYVEJGLTSFURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-14(16,17)10-2-1-3-11(6-10)19-12(21)4-5-20-8-9(7-18-20)13(22)23/h1-3,6-8H,4-5H2,(H,19,21)(H,22,23).
What are the key properties of 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid?
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid has a molecular weight of 327.26 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19482868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).