4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one

C15H16FN3OS — CID 3031318

IUPAC4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one
SMILESCCCCc1c(C)[nH]n(-c2nc3ccc(F)cc3s2)c1=O
InChIInChI=1S/C15H16FN3OS/c1-3-4-5-11-9(2)18-19(14(11)20)15-17-12-7-6-10(16)8-13(12)21-15/h6-8,18H,3-5H2,1-2H3
InChIKeyZAKMCPHRZQUITP-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.57
Rot. Bonds4

About 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one

4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 3031318) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID3031318
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one
SMILESCCCCc1c(C)[nH]n(-c2nc3ccc(F)cc3s2)c1=O
InChIInChI=1S/C15H16FN3OS/c1-3-4-5-11-9(2)18-19(14(11)20)15-17-12-7-6-10(16)8-13(12)21-15/h6-8,18H,3-5H2,1-2H3
InChIKeyZAKMCPHRZQUITP-UHFFFAOYSA-N
XLogP3.57
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one (CID 3031318) is 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one is CCCCc1c(C)[nH]n(-c2nc3ccc(F)cc3s2)c1=O.
What is the InChIKey of 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is ZAKMCPHRZQUITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-3-4-5-11-9(2)18-19(14(11)20)15-17-12-7-6-10(16)8-13(12)21-15/h6-8,18H,3-5H2,1-2H3.
What are the key properties of 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one?
4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 305.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 3031318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).