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

C23H18F5N3O4 — CID 56943638

IUPAC4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F5N3O4/c1-31-20(35-15-8-6-14(7-9-15)23(26,27)28)16(17(30-31)18(24)25)19(32)29-22(10-11-22)13-4-2-12(3-5-13)21(33)34/h2-9,18H,10-11H2,1H3,(H,29,32)(H,33,34)
InChIKeyKYYAROHLFNMEML-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.29
Rot. Bonds7

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

4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 56943638) has the molecular formula C23H18F5N3O4 and a molecular weight of 495.40 g/mol. Its IUPAC name is 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID56943638
Molecular FormulaC23H18F5N3O4
Molecular Weight495.40 g/mol
Exact Mass495.12
IUPAC Name4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F5N3O4/c1-31-20(35-15-8-6-14(7-9-15)23(26,27)28)16(17(30-31)18(24)25)19(32)29-22(10-11-22)13-4-2-12(3-5-13)21(33)34/h2-9,18H,10-11H2,1H3,(H,29,32)(H,33,34)
InChIKeyKYYAROHLFNMEML-UHFFFAOYSA-N
XLogP5.29
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 56943638) is 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is Cn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is KYYAROHLFNMEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O4/c1-31-20(35-15-8-6-14(7-9-15)23(26,27)28)16(17(30-31)18(24)25)19(32)29-22(10-11-22)13-4-2-12(3-5-13)21(33)34/h2-9,18H,10-11H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 495.40 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(difluoromethyl)-1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 56943638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).