2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid

C21H15F7N2O2 — CID 174825382

IUPAC2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C21H15F7N2O2/c1-11-7-14(19(22,20(23,24)25)21(26,27)28)8-12(2)17(11)13-9-29-30(10-13)16-6-4-3-5-15(16)18(31)32/h3-10H,1-2H3,(H,31,32)
InChIKeyJYVBFYYUXSVJLQ-UHFFFAOYSA-N
MW460.35 g/mol
LogP6.14
Rot. Bonds4

About 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid

2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid (PubChem CID 174825382) has the molecular formula C21H15F7N2O2 and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid
PubChem CID174825382
Molecular FormulaC21H15F7N2O2
Molecular Weight460.35 g/mol
Exact Mass460.10
IUPAC Name2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C21H15F7N2O2/c1-11-7-14(19(22,20(23,24)25)21(26,27)28)8-12(2)17(11)13-9-29-30(10-13)16-6-4-3-5-15(16)18(31)32/h3-10H,1-2H3,(H,31,32)
InChIKeyJYVBFYYUXSVJLQ-UHFFFAOYSA-N
XLogP6.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide
CID 118070127
4-methyl-2-(4-phenylpyrazol-1-yl)benzoic acid
CID 62770302
methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
CID 118070130
2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid
CID 118065579
5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid
CID 62770813
2-(4-chlorosulfonylpyrazol-1-yl)benzoic acid
CID 24695402
1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365533
2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
CID 135355387
1-[2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]phenyl]-2-hydroxy-2-phenylethanone
CID 172823721
1-[2-(4-bromopyrazol-1-yl)phenyl]ethanone
CID 61035945
(1S)-1-[2-(4-phenylpyrazol-1-yl)phenyl]propan-1-ol
CID 103960389
2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
CID 138523674

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid (CID 174825382) is 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is JYVBFYYUXSVJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N2O2/c1-11-7-14(19(22,20(23,24)25)21(26,27)28)8-12(2)17(11)13-9-29-30(10-13)16-6-4-3-5-15(16)18(31)32/h3-10H,1-2H3,(H,31,32).
What are the key properties of 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid?
2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 460.35 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 174825382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).