1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C18H12F3N3O4 — CID 87662996

IUPAC1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(C=O)cc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C18H12F3N3O4/c1-28-14-6-5-10(9-25)7-11(14)13-3-2-4-15(23-13)24-16(18(19,20)21)12(8-22-24)17(26)27/h2-9H,1H3,(H,26,27)
InChIKeyPENQFBACZGTHDC-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.47
Rot. Bonds5

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

1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 87662996) has the molecular formula C18H12F3N3O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID87662996
Molecular FormulaC18H12F3N3O4
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC Name1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(C=O)cc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C18H12F3N3O4/c1-28-14-6-5-10(9-25)7-11(14)13-3-2-4-15(23-13)24-16(18(19,20)21)12(8-22-24)17(26)27/h2-9H,1H3,(H,26,27)
InChIKeyPENQFBACZGTHDC-UHFFFAOYSA-N
XLogP3.47
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 87662996) is 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(C=O)cc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is PENQFBACZGTHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4/c1-28-14-6-5-10(9-25)7-11(14)13-3-2-4-15(23-13)24-16(18(19,20)21)12(8-22-24)17(26)27/h2-9H,1H3,(H,26,27).
What are the key properties of 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 391.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-formyl-2-methoxyphenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 87662996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).