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

C23H20F3N3O4 — CID 56944513

IUPAC4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C23H20F3N3O4/c1-13-18(19(30)27-22(10-11-22)15-8-6-14(7-9-15)21(31)32)20(29(2)28-13)33-17-5-3-4-16(12-17)23(24,25)26/h3-9,12H,10-11H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyXCJDJVFPPOKBIU-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.66
Rot. Bonds6

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

4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 56944513) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID56944513
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C23H20F3N3O4/c1-13-18(19(30)27-22(10-11-22)15-8-6-14(7-9-15)21(31)32)20(29(2)28-13)33-17-5-3-4-16(12-17)23(24,25)26/h3-9,12H,10-11H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyXCJDJVFPPOKBIU-UHFFFAOYSA-N
XLogP4.66
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 56944513) is 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is XCJDJVFPPOKBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-13-18(19(30)27-22(10-11-22)15-8-6-14(7-9-15)21(31)32)20(29(2)28-13)33-17-5-3-4-16(12-17)23(24,25)26/h3-9,12H,10-11H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 459.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 56944513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).