1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C26H22F7N7O4 — CID 121365098

IUPAC1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(N3CCCC3)nc2)nc1C(F)(F)F
InChIInChI=1S/C15H15F3N4O2.C11H7F4N3O2/c16-15(17,18)13-11(14(23)24)9-22(20-13)8-10-3-4-12(19-7-10)21-5-1-2-6-21;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h3-4,7,9H,1-2,5-6,8H2,(H,23,24);1-3,5H,4H2,(H,19,20)
InChIKeyNJKYJIZJCJPHBV-UHFFFAOYSA-N
MW629.49 g/mol
LogP4.83
Rot. Bonds7

About 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 121365098) has the molecular formula C26H22F7N7O4 and a molecular weight of 629.49 g/mol. Its IUPAC name is 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID121365098
Molecular FormulaC26H22F7N7O4
Molecular Weight629.49 g/mol
Exact Mass629.16
IUPAC Name1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(N3CCCC3)nc2)nc1C(F)(F)F
InChIInChI=1S/C15H15F3N4O2.C11H7F4N3O2/c16-15(17,18)13-11(14(23)24)9-22(20-13)8-10-3-4-12(19-7-10)21-5-1-2-6-21;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h3-4,7,9H,1-2,5-6,8H2,(H,23,24);1-3,5H,4H2,(H,19,20)
InChIKeyNJKYJIZJCJPHBV-UHFFFAOYSA-N
XLogP4.83
TPSA139.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 121365098) is 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(N3CCCC3)nc2)nc1C(F)(F)F.
What is the InChIKey of 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is NJKYJIZJCJPHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2.C11H7F4N3O2/c16-15(17,18)13-11(14(23)24)9-22(20-13)8-10-3-4-12(19-7-10)21-5-1-2-6-21;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h3-4,7,9H,1-2,5-6,8H2,(H,23,24);1-3,5H,4H2,(H,19,20).
What are the key properties of 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 629.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 121365098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).