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

C23H17F6N3O4 — CID 56944514

IUPAC4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F6N3O4/c1-32-19(36-15-4-2-3-14(11-15)22(24,25)26)16(17(31-32)23(27,28)29)18(33)30-21(9-10-21)13-7-5-12(6-8-13)20(34)35/h2-8,11H,9-10H2,1H3,(H,30,33)(H,34,35)
InChIKeyLEZDRMZGYSQUEQ-UHFFFAOYSA-N
MW513.39 g/mol
LogP5.37
Rot. Bonds6

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

4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 56944514) has the molecular formula C23H17F6N3O4 and a molecular weight of 513.39 g/mol. Its IUPAC name is 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID56944514
Molecular FormulaC23H17F6N3O4
Molecular Weight513.39 g/mol
Exact Mass513.11
IUPAC Name4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H17F6N3O4/c1-32-19(36-15-4-2-3-14(11-15)22(24,25)26)16(17(31-32)23(27,28)29)18(33)30-21(9-10-21)13-7-5-12(6-8-13)20(34)35/h2-8,11H,9-10H2,1H3,(H,30,33)(H,34,35)
InChIKeyLEZDRMZGYSQUEQ-UHFFFAOYSA-N
XLogP5.37
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 56944514) is 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is Cn1nc(C(F)(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is LEZDRMZGYSQUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O4/c1-32-19(36-15-4-2-3-14(11-15)22(24,25)26)16(17(31-32)23(27,28)29)18(33)30-21(9-10-21)13-7-5-12(6-8-13)20(34)35/h2-8,11H,9-10H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 513.39 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 56944514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).