4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid

C24H23F3N2O3 — CID 53323247

IUPAC4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)32-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)28-29(22)15-16-6-8-19(9-7-16)23(30)31/h6-14,17H,1-5,15H2,(H,30,31)
InChIKeyYNBPQTVRDVQOFT-UHFFFAOYSA-N
MW444.45 g/mol
LogP6.24
Rot. Bonds6

About 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid

4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 53323247) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID53323247
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)32-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)28-29(22)15-16-6-8-19(9-7-16)23(30)31/h6-14,17H,1-5,15H2,(H,30,31)
InChIKeyYNBPQTVRDVQOFT-UHFFFAOYSA-N
XLogP6.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid (CID 53323247) is 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is YNBPQTVRDVQOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c25-24(26,27)32-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)28-29(22)15-16-6-8-19(9-7-16)23(30)31/h6-14,17H,1-5,15H2,(H,30,31).
What are the key properties of 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid?
4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 444.45 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 53323247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).