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

C29H24F3N3O4 — CID 25233463

IUPAC1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C29H24F3N3O4/c30-29(31,32)27-23(28(37)38)16-33-35(27)26-7-3-5-24(34-26)22-4-1-2-6-25(22)39-17-18-8-10-19(11-9-18)20-12-14-21(36)15-13-20/h1-11,16,20H,12-15,17H2,(H,37,38)
InChIKeyPNMBWQRNUAZYRV-UHFFFAOYSA-N
MW535.52 g/mol
LogP6.46
Rot. Bonds7

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

1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 25233463) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID25233463
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C29H24F3N3O4/c30-29(31,32)27-23(28(37)38)16-33-35(27)26-7-3-5-24(34-26)22-4-1-2-6-25(22)39-17-18-8-10-19(11-9-18)20-12-14-21(36)15-13-20/h1-11,16,20H,12-15,17H2,(H,37,38)
InChIKeyPNMBWQRNUAZYRV-UHFFFAOYSA-N
XLogP6.46
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 25233463) is 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is PNMBWQRNUAZYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c30-29(31,32)27-23(28(37)38)16-33-35(27)26-7-3-5-24(34-26)22-4-1-2-6-25(22)39-17-18-8-10-19(11-9-18)20-12-14-21(36)15-13-20/h1-11,16,20H,12-15,17H2,(H,37,38).
What are the key properties of 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 535.52 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-oxocyclohexyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 25233463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).