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

C22H17ClF3N3O4 — CID 56944515

IUPAC4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1cccc(Cl)c1
InChIInChI=1S/C22H17ClF3N3O4/c1-29-19(33-15-4-2-3-14(23)11-15)16(17(28-29)22(24,25)26)18(30)27-21(9-10-21)13-7-5-12(6-8-13)20(31)32/h2-8,11H,9-10H2,1H3,(H,27,30)(H,31,32)
InChIKeyYMEMSQIBBMKFHV-UHFFFAOYSA-N
MW479.84 g/mol
LogP5.00
Rot. Bonds6

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

4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 56944515) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID56944515
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC Name4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1cccc(Cl)c1
InChIInChI=1S/C22H17ClF3N3O4/c1-29-19(33-15-4-2-3-14(23)11-15)16(17(28-29)22(24,25)26)18(30)27-21(9-10-21)13-7-5-12(6-8-13)20(31)32/h2-8,11H,9-10H2,1H3,(H,27,30)(H,31,32)
InChIKeyYMEMSQIBBMKFHV-UHFFFAOYSA-N
XLogP5.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Palupiprant
CID 56944705
4-[(1S)-1-[[1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 56944416
4-[1-[[1,3-Dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 56944513
4-[1-[[1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 56944514
4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 56944704
4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 56944805
4-[1-[[3-(Difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 56944807
4-[(1S)-1-[[5-[3-(difluoromethoxy)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 56944894
4-[(1S)-1-[[3-(difluoromethyl)-5-[3-(difluoromethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 56944895
4-[1-[[3-(Difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 56943638
4-[1-[[5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 56943639
4-[1-[[5-(4-Chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 56943640

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 56944515) is 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is Cn1nc(C(F)(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1cccc(Cl)c1.
What is the InChIKey of 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is YMEMSQIBBMKFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c1-29-19(33-15-4-2-3-14(23)11-15)16(17(28-29)22(24,25)26)18(30)27-21(9-10-21)13-7-5-12(6-8-13)20(31)32/h2-8,11H,9-10H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 479.84 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 56944515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).