2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C23H18F5N3O3 — CID 135150673

IUPAC2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCCn1cc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C23H18F5N3O3/c1-2-31-11-12(10-29-31)19-15(20(32)33)8-14(9-18(19)25)30-21(34)22(5-6-22)16-4-3-13(7-17(16)24)23(26,27)28/h3-4,7-11H,2,5-6H2,1H3,(H,30,34)(H,32,33)
InChIKeyGGVADENEQQARBQ-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.24
Rot. Bonds6

About 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150673) has the molecular formula C23H18F5N3O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150673
Molecular FormulaC23H18F5N3O3
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCCn1cc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C23H18F5N3O3/c1-2-31-11-12(10-29-31)19-15(20(32)33)8-14(9-18(19)25)30-21(34)22(5-6-22)16-4-3-13(7-17(16)24)23(26,27)28/h3-4,7-11H,2,5-6H2,1H3,(H,30,34)(H,32,33)
InChIKeyGGVADENEQQARBQ-UHFFFAOYSA-N
XLogP5.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150673) is 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is CCn1cc(-c2c(F)cc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is GGVADENEQQARBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O3/c1-2-31-11-12(10-29-31)19-15(20(32)33)8-14(9-18(19)25)30-21(34)22(5-6-22)16-4-3-13(7-17(16)24)23(26,27)28/h3-4,7-11H,2,5-6H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 479.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).