4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid

C20H16ClF3N4O3 — CID 69481795

IUPAC4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid
SMILESCCc1cc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccc(Cl)cc2)ccc1C(=O)O
InChIInChI=1S/C20H16ClF3N4O3/c1-2-11-9-14(7-8-15(11)18(29)30)28-17(10-16(27-28)20(22,23)24)26-19(31)25-13-5-3-12(21)4-6-13/h3-10H,2H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyRUAQLYZFZBBADQ-UHFFFAOYSA-N
MW452.82 g/mol
LogP5.45
Rot. Bonds5

About 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid

4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid (PubChem CID 69481795) has the molecular formula C20H16ClF3N4O3 and a molecular weight of 452.82 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid
PubChem CID69481795
Molecular FormulaC20H16ClF3N4O3
Molecular Weight452.82 g/mol
Exact Mass452.09
IUPAC Name4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid
SMILESCCc1cc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccc(Cl)cc2)ccc1C(=O)O
InChIInChI=1S/C20H16ClF3N4O3/c1-2-11-9-14(7-8-15(11)18(29)30)28-17(10-16(27-28)20(22,23)24)26-19(31)25-13-5-3-12(21)4-6-13/h3-10H,2H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyRUAQLYZFZBBADQ-UHFFFAOYSA-N
XLogP5.45
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid?
The IUPAC name of 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid (CID 69481795) is 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid.
What is the SMILES notation for 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid?
The canonical SMILES for 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid is CCc1cc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccc(Cl)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid?
The InChIKey is RUAQLYZFZBBADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3/c1-2-11-9-14(7-8-15(11)18(29)30)28-17(10-16(27-28)20(22,23)24)26-19(31)25-13-5-3-12(21)4-6-13/h3-10H,2H2,1H3,(H,29,30)(H2,25,26,31).
What are the key properties of 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid?
4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid has a molecular weight of 452.82 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid is sourced from PubChem (CID 69481795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).