3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine

C18H12ClFN6S — CID 23080608

IUPAC3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine
SMILESCSc1nccc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C18H12ClFN6S/c1-27-18-21-9-8-14(22-18)13-10-26(16-7-6-15(19)23-24-16)25-17(13)11-2-4-12(20)5-3-11/h2-10H,1H3
InChIKeyAKDJCMHYDKNOIR-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.30
Rot. Bonds4

About 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine

3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine (PubChem CID 23080608) has the molecular formula C18H12ClFN6S and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine.

Molecular Properties

Compound Name3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine
PubChem CID23080608
Molecular FormulaC18H12ClFN6S
Molecular Weight398.85 g/mol
Exact Mass398.05
IUPAC Name3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine
SMILESCSc1nccc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C18H12ClFN6S/c1-27-18-21-9-8-14(22-18)13-10-26(16-7-6-15(19)23-24-16)25-17(13)11-2-4-12(20)5-3-11/h2-10H,1H3
InChIKeyAKDJCMHYDKNOIR-UHFFFAOYSA-N
XLogP4.30
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine?
The IUPAC name of 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine (CID 23080608) is 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine.
What is the SMILES notation for 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine?
The canonical SMILES for 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine is CSc1nccc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine?
The InChIKey is AKDJCMHYDKNOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6S/c1-27-18-21-9-8-14(22-18)13-10-26(16-7-6-15(19)23-24-16)25-17(13)11-2-4-12(20)5-3-11/h2-10H,1H3.
What are the key properties of 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine?
3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine has a molecular weight of 398.85 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine is sourced from PubChem (CID 23080608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).