4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid

C31H21F6N3O3 — CID 169448317

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3ccc(Oc4ccccc4)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C31H21F6N3O3/c32-30(33,34)22-14-20(15-23(16-22)31(35,36)37)28-21(18-40(39-28)25-10-6-19(7-11-25)29(41)42)17-38-24-8-12-27(13-9-24)43-26-4-2-1-3-5-26/h1-16,18,38H,17H2,(H,41,42)
InChIKeyCJAQRKLBBBWBPT-UHFFFAOYSA-N
MW597.52 g/mol
LogP8.68
Rot. Bonds8

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid

4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid (PubChem CID 169448317) has the molecular formula C31H21F6N3O3 and a molecular weight of 597.52 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid
PubChem CID169448317
Molecular FormulaC31H21F6N3O3
Molecular Weight597.52 g/mol
Exact Mass597.15
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3ccc(Oc4ccccc4)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C31H21F6N3O3/c32-30(33,34)22-14-20(15-23(16-22)31(35,36)37)28-21(18-40(39-28)25-10-6-19(7-11-25)29(41)42)17-38-24-8-12-27(13-9-24)43-26-4-2-1-3-5-26/h1-16,18,38H,17H2,(H,41,42)
InChIKeyCJAQRKLBBBWBPT-UHFFFAOYSA-N
XLogP8.68
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 53316573
3-[[4-[1-[4-[4-(Trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151375
3-[[4-[2-Methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid
CID 60151936
3-[[4-[3-Methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151938
3-(4-((5-cyclohexyl-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-4-yl)methyl)benzamido)propanoic acid
CID 10369244
3-(4-((3-cyclohexyl-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-4-yl)methyl)benzamido)propanoic acid
CID 11756248
4-(3-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)butanoic acid
CID 53319214
3-[[4-[1-[4-[3-Methyl-4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151793
3-[[4-[1-[4-[4-(Trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid
CID 60151937
4-({3-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acryloyl}amino)benzoic acid
CID 2173003
4-({[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360916
3-[(2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 9607665

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid (CID 169448317) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(CNc3ccc(Oc4ccccc4)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is CJAQRKLBBBWBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F6N3O3/c32-30(33,34)22-14-20(15-23(16-22)31(35,36)37)28-21(18-40(39-28)25-10-6-19(7-11-25)29(41)42)17-38-24-8-12-27(13-9-24)43-26-4-2-1-3-5-26/h1-16,18,38H,17H2,(H,41,42).
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 597.52 g/mol, XLogP of 8.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 169448317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).