(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C23H19FN4O3 — CID 55495574

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C23H19FN4O3/c24-15-8-10-17(11-9-15)28-19-6-2-1-5-18(19)22(26-28)23(30)31-14-16-13-21(29)27-12-4-3-7-20(27)25-16/h3-4,7-13H,1-2,5-6,14H2
InChIKeyKKQFWEXUWYADRG-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.26
Rot. Bonds4

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 55495574) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID55495574
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C23H19FN4O3/c24-15-8-10-17(11-9-15)28-19-6-2-1-5-18(19)22(26-28)23(30)31-14-16-13-21(29)27-12-4-3-7-20(27)25-16/h3-4,7-13H,1-2,5-6,14H2
InChIKeyKKQFWEXUWYADRG-UHFFFAOYSA-N
XLogP3.26
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 55495574) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is O=C(OCc1cc(=O)n2ccccc2n1)c1nn(-c2ccc(F)cc2)c2c1CCCC2.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is KKQFWEXUWYADRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c24-15-8-10-17(11-9-15)28-19-6-2-1-5-18(19)22(26-28)23(30)31-14-16-13-21(29)27-12-4-3-7-20(27)25-16/h3-4,7-13H,1-2,5-6,14H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 55495574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).