1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid

C22H18F2N6O4 — CID 139452109

IUPAC1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C(CCOC(=O)c2cnn(Cc3ccc(F)nc3)c2)c2ccc(F)nc2)c1
InChIInChI=1S/C22H18F2N6O4/c23-19-3-1-14(7-25-19)11-29-12-17(10-27-29)22(33)34-6-5-18(15-2-4-20(24)26-8-15)30-13-16(9-28-30)21(31)32/h1-4,7-10,12-13,18H,5-6,11H2,(H,31,32)
InChIKeyYTAYGQIFMOURPD-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.73
Rot. Bonds9

About 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid

1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid (PubChem CID 139452109) has the molecular formula C22H18F2N6O4 and a molecular weight of 468.42 g/mol. Its IUPAC name is 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid
PubChem CID139452109
Molecular FormulaC22H18F2N6O4
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C(CCOC(=O)c2cnn(Cc3ccc(F)nc3)c2)c2ccc(F)nc2)c1
InChIInChI=1S/C22H18F2N6O4/c23-19-3-1-14(7-25-19)11-29-12-17(10-27-29)22(33)34-6-5-18(15-2-4-20(24)26-8-15)30-13-16(9-28-30)21(31)32/h1-4,7-10,12-13,18H,5-6,11H2,(H,31,32)
InChIKeyYTAYGQIFMOURPD-UHFFFAOYSA-N
XLogP2.73
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid (CID 139452109) is 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(C(CCOC(=O)c2cnn(Cc3ccc(F)nc3)c2)c2ccc(F)nc2)c1.
What is the InChIKey of 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid?
The InChIKey is YTAYGQIFMOURPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O4/c23-19-3-1-14(7-25-19)11-29-12-17(10-27-29)22(33)34-6-5-18(15-2-4-20(24)26-8-15)30-13-16(9-28-30)21(31)32/h1-4,7-10,12-13,18H,5-6,11H2,(H,31,32).
What are the key properties of 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid?
1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid has a molecular weight of 468.42 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 139452109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).