5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C30H19F6N3O3 — CID 25233126

IUPAC5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H19F6N3O3/c31-29(32,33)21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-42-25-6-2-1-4-22(25)24-5-3-7-26(38-24)39-27(30(34,35)36)23(16-37-39)28(40)41/h1-16H,17H2,(H,40,41)
InChIKeyGRQZKTUGJBVYAL-UHFFFAOYSA-N
MW583.49 g/mol
LogP7.92
Rot. Bonds7

About 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 25233126) has the molecular formula C30H19F6N3O3 and a molecular weight of 583.49 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID25233126
Molecular FormulaC30H19F6N3O3
Molecular Weight583.49 g/mol
Exact Mass583.13
IUPAC Name5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H19F6N3O3/c31-29(32,33)21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-42-25-6-2-1-4-22(25)24-5-3-7-26(38-24)39-27(30(34,35)36)23(16-37-39)28(40)41/h1-16H,17H2,(H,40,41)
InChIKeyGRQZKTUGJBVYAL-UHFFFAOYSA-N
XLogP7.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.49
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 25233126) is 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is GRQZKTUGJBVYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F6N3O3/c31-29(32,33)21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-42-25-6-2-1-4-22(25)24-5-3-7-26(38-24)39-27(30(34,35)36)23(16-37-39)28(40)41/h1-16H,17H2,(H,40,41).
What are the key properties of 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 583.49 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1-[6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 25233126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).