2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

C19H19FN4O3S — CID 22636420

IUPAC2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESCSN1CN=CC=C1c1c(-c2ccc(F)cc2)c(=O)n2n1CCCC2C(=O)O
InChIInChI=1S/C19H19FN4O3S/c1-28-23-11-21-9-8-14(23)17-16(12-4-6-13(20)7-5-12)18(25)24-15(19(26)27)3-2-10-22(17)24/h4-9,15H,2-3,10-11H2,1H3,(H,26,27)
InChIKeyGFUCVYLWUZGQPD-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 22636420) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
PubChem CID22636420
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESCSN1CN=CC=C1c1c(-c2ccc(F)cc2)c(=O)n2n1CCCC2C(=O)O
InChIInChI=1S/C19H19FN4O3S/c1-28-23-11-21-9-8-14(23)17-16(12-4-6-13(20)7-5-12)18(25)24-15(19(26)27)3-2-10-22(17)24/h4-9,15H,2-3,10-11H2,1H3,(H,26,27)
InChIKeyGFUCVYLWUZGQPD-UHFFFAOYSA-N
XLogP2.84
TPSA79.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (CID 22636420) is 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is CSN1CN=CC=C1c1c(-c2ccc(F)cc2)c(=O)n2n1CCCC2C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The InChIKey is GFUCVYLWUZGQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-28-23-11-21-9-8-14(23)17-16(12-4-6-13(20)7-5-12)18(25)24-15(19(26)27)3-2-10-22(17)24/h4-9,15H,2-3,10-11H2,1H3,(H,26,27).
What are the key properties of 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?
2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 22636420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).