2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid

C19H14ClF3N4O4 — CID 155047374

IUPAC2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid
SMILESNc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(OCC(=O)O)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N4O4/c20-10-5-11(24)7-12(6-10)26-18(30)15-8-25-27(17(15)19(21,22)23)13-1-3-14(4-2-13)31-9-16(28)29/h1-8H,9,24H2,(H,26,30)(H,28,29)
InChIKeyQFOBXWRSKGNCSV-UHFFFAOYSA-N
MW454.79 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid

2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid (PubChem CID 155047374) has the molecular formula C19H14ClF3N4O4 and a molecular weight of 454.79 g/mol. Its IUPAC name is 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid
PubChem CID155047374
Molecular FormulaC19H14ClF3N4O4
Molecular Weight454.79 g/mol
Exact Mass454.07
IUPAC Name2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid
SMILESNc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(OCC(=O)O)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N4O4/c20-10-5-11(24)7-12(6-10)26-18(30)15-8-25-27(17(15)19(21,22)23)13-1-3-14(4-2-13)31-9-16(28)29/h1-8H,9,24H2,(H,26,30)(H,28,29)
InChIKeyQFOBXWRSKGNCSV-UHFFFAOYSA-N
XLogP3.84
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.79
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
CID 10118010
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-methoxyphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141265511
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamate
CID 55804670
1-(4-chlorophenyl)-N-pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-4-amine
CID 159972267
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
1-(4-chlorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90928285
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid (CID 155047374) is 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid is Nc1cc(Cl)cc(NC(=O)c2cnn(-c3ccc(OCC(=O)O)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid?
The InChIKey is QFOBXWRSKGNCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O4/c20-10-5-11(24)7-12(6-10)26-18(30)15-8-25-27(17(15)19(21,22)23)13-1-3-14(4-2-13)31-9-16(28)29/h1-8H,9,24H2,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid?
2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid has a molecular weight of 454.79 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 155047374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).