4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid

C28H25F3N2O3 — CID 67527993

IUPAC4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H25F3N2O3/c1-17(2)23-15-32-33(25-7-5-4-6-24(25)28(29,30)31)26(23)16-36-21-12-13-22(18(3)14-21)19-8-10-20(11-9-19)27(34)35/h4-15,17H,16H2,1-3H3,(H,34,35)
InChIKeyQZPOGQJRFSDVLJ-UHFFFAOYSA-N
MW494.51 g/mol
LogP7.27
Rot. Bonds7

About 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid

4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid (PubChem CID 67527993) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid
PubChem CID67527993
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H25F3N2O3/c1-17(2)23-15-32-33(25-7-5-4-6-24(25)28(29,30)31)26(23)16-36-21-12-13-22(18(3)14-21)19-8-10-20(11-9-19)27(34)35/h4-15,17H,16H2,1-3H3,(H,34,35)
InChIKeyQZPOGQJRFSDVLJ-UHFFFAOYSA-N
XLogP7.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid (CID 67527993) is 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid?
The InChIKey is QZPOGQJRFSDVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-17(2)23-15-32-33(25-7-5-4-6-24(25)28(29,30)31)26(23)16-36-21-12-13-22(18(3)14-21)19-8-10-20(11-9-19)27(34)35/h4-15,17H,16H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid?
4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid has a molecular weight of 494.51 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 67527993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).