4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid

C22H17F3N4O3 — CID 163202328

IUPAC4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2c(-c3ccccc3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)cc1
InChIInChI=1S/C22H17F3N4O3/c23-22(24,25)17-12-18(27-26-17)29-20(30)16(19(28-29)14-4-2-1-3-5-14)11-8-13-6-9-15(10-7-13)21(31)32/h1-7,9-10,12,28H,8,11H2,(H,26,27)(H,31,32)
InChIKeyXHWWGVYDHXZSNT-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.06
Rot. Bonds6

About 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid

4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid (PubChem CID 163202328) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid
PubChem CID163202328
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2c(-c3ccccc3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)cc1
InChIInChI=1S/C22H17F3N4O3/c23-22(24,25)17-12-18(27-26-17)29-20(30)16(19(28-29)14-4-2-1-3-5-14)11-8-13-6-9-15(10-7-13)21(31)32/h1-7,9-10,12,28H,8,11H2,(H,26,27)(H,31,32)
InChIKeyXHWWGVYDHXZSNT-UHFFFAOYSA-N
XLogP4.06
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid (CID 163202328) is 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2c(-c3ccccc3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)cc1.
What is the InChIKey of 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid?
The InChIKey is XHWWGVYDHXZSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c23-22(24,25)17-12-18(27-26-17)29-20(30)16(19(28-29)14-4-2-1-3-5-14)11-8-13-6-9-15(10-7-13)21(31)32/h1-7,9-10,12,28H,8,11H2,(H,26,27)(H,31,32).
What are the key properties of 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid?
4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid has a molecular weight of 442.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 163202328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).