4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid

C22H19BrF3N3O4 — CID 175199926

IUPAC4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(C(C)NC(=O)c2c(C(F)F)nn(C)c2Oc2ccc(F)c(Br)c2)ccc1C(=O)O
InChIInChI=1S/C22H19BrF3N3O4/c1-10-8-12(4-6-14(10)22(31)32)11(2)27-20(30)17-18(19(25)26)28-29(3)21(17)33-13-5-7-16(24)15(23)9-13/h4-9,11,19H,1-3H3,(H,27,30)(H,31,32)
InChIKeyQXNMITGURRWVTI-UHFFFAOYSA-N
MW526.31 g/mol
LogP5.55
Rot. Bonds7

About 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid

4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 175199926) has the molecular formula C22H19BrF3N3O4 and a molecular weight of 526.31 g/mol. Its IUPAC name is 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID175199926
Molecular FormulaC22H19BrF3N3O4
Molecular Weight526.31 g/mol
Exact Mass525.05
IUPAC Name4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(C(C)NC(=O)c2c(C(F)F)nn(C)c2Oc2ccc(F)c(Br)c2)ccc1C(=O)O
InChIInChI=1S/C22H19BrF3N3O4/c1-10-8-12(4-6-14(10)22(31)32)11(2)27-20(30)17-18(19(25)26)28-29(3)21(17)33-13-5-7-16(24)15(23)9-13/h4-9,11,19H,1-3H3,(H,27,30)(H,31,32)
InChIKeyQXNMITGURRWVTI-UHFFFAOYSA-N
XLogP5.55
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.31
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid with MolForge

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Related Compounds

4-[1-[[5-(3-acetyl-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175213545
4-[1-[[3-(difluoromethyl)-5-(3-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175208922
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
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-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 167297303
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845980
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid (CID 175199926) is 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc(C(C)NC(=O)c2c(C(F)F)nn(C)c2Oc2ccc(F)c(Br)c2)ccc1C(=O)O.
What is the InChIKey of 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is QXNMITGURRWVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3O4/c1-10-8-12(4-6-14(10)22(31)32)11(2)27-20(30)17-18(19(25)26)28-29(3)21(17)33-13-5-7-16(24)15(23)9-13/h4-9,11,19H,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 526.31 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 175199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).