4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid

C21H17F5N4O4 — CID 123843460

IUPAC4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(F)F)c(C(=O)NC(N)c2ccc(C(=O)O)cc2)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F5N4O4/c1-30-19(34-13-4-2-3-12(9-13)21(24,25)26)14(15(29-30)16(22)23)18(31)28-17(27)10-5-7-11(8-6-10)20(32)33/h2-9,16-17H,27H2,1H3,(H,28,31)(H,32,33)
InChIKeyAVEXBXHSMNCOOX-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.25
Rot. Bonds7

About 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid

4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 123843460) has the molecular formula C21H17F5N4O4 and a molecular weight of 484.38 g/mol. Its IUPAC name is 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID123843460
Molecular FormulaC21H17F5N4O4
Molecular Weight484.38 g/mol
Exact Mass484.12
IUPAC Name4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCn1nc(C(F)F)c(C(=O)NC(N)c2ccc(C(=O)O)cc2)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F5N4O4/c1-30-19(34-13-4-2-3-12(9-13)21(24,25)26)14(15(29-30)16(22)23)18(31)28-17(27)10-5-7-11(8-6-10)20(32)33/h2-9,16-17H,27H2,1H3,(H,28,31)(H,32,33)
InChIKeyAVEXBXHSMNCOOX-UHFFFAOYSA-N
XLogP4.25
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid
CID 166593253
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845991
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761
4-[1-[[5-(3-acetyl-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175213545
4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175199926

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid (CID 123843460) is 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid is Cn1nc(C(F)F)c(C(=O)NC(N)c2ccc(C(=O)O)cc2)c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is AVEXBXHSMNCOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O4/c1-30-19(34-13-4-2-3-12(9-13)21(24,25)26)14(15(29-30)16(22)23)18(31)28-17(27)10-5-7-11(8-6-10)20(32)33/h2-9,16-17H,27H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid?
4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 484.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 123843460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).