2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C25H24F3N3O3 — CID 58071793

IUPAC2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C2CC2)c1CC(=O)O
InChIInChI=1S/C25H24F3N3O3/c1-2-21-20(13-22(32)33)23(16-5-6-16)31(30-21)14-15-3-11-19(12-4-15)29-24(34)17-7-9-18(10-8-17)25(26,27)28/h3-4,7-12,16H,2,5-6,13-14H2,1H3,(H,29,34)(H,32,33)
InChIKeyVLWGXHKSSTYXKM-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.27
Rot. Bonds8

About 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071793) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071793
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C2CC2)c1CC(=O)O
InChIInChI=1S/C25H24F3N3O3/c1-2-21-20(13-22(32)33)23(16-5-6-16)31(30-21)14-15-3-11-19(12-4-15)29-24(34)17-7-9-18(10-8-17)25(26,27)28/h3-4,7-12,16H,2,5-6,13-14H2,1H3,(H,29,34)(H,32,33)
InChIKeyVLWGXHKSSTYXKM-UHFFFAOYSA-N
XLogP5.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071793) is 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C2CC2)c1CC(=O)O.
What is the InChIKey of 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is VLWGXHKSSTYXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-2-21-20(13-22(32)33)23(16-5-6-16)31(30-21)14-15-3-11-19(12-4-15)29-24(34)17-7-9-18(10-8-17)25(26,27)28/h3-4,7-12,16H,2,5-6,13-14H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 471.48 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).