4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C19H16BrFN6OS — CID 112803072

IUPAC4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SCc2ccc(Br)cc2F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H16BrFN6OS/c1-12-17(18(28)27(25(12)2)15-6-4-3-5-7-15)26-19(22-23-24-26)29-11-13-8-9-14(20)10-16(13)21/h3-10H,11H2,1-2H3
InChIKeyCSNSYDZNSYNGAL-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.65
Rot. Bonds5

About 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 112803072) has the molecular formula C19H16BrFN6OS and a molecular weight of 475.35 g/mol. Its IUPAC name is 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID112803072
Molecular FormulaC19H16BrFN6OS
Molecular Weight475.35 g/mol
Exact Mass474.03
IUPAC Name4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SCc2ccc(Br)cc2F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H16BrFN6OS/c1-12-17(18(28)27(25(12)2)15-6-4-3-5-7-15)26-19(22-23-24-26)29-11-13-8-9-14(20)10-16(13)21/h3-10H,11H2,1-2H3
InChIKeyCSNSYDZNSYNGAL-UHFFFAOYSA-N
XLogP3.65
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,5-dimethyl-4-[5-[(2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17416334
1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 167971654
1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7646433
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42068770
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(3-fluorophenyl)tetrazole
CID 7562922
4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 52794497
1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 60603777
1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899
1,5-dimethyl-4-[5-[2-(3-methylimidazol-4-yl)ethylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166203544
1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 18225511
4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 24562638

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 112803072) is 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2nnnc2SCc2ccc(Br)cc2F)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is CSNSYDZNSYNGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6OS/c1-12-17(18(28)27(25(12)2)15-6-4-3-5-7-15)26-19(22-23-24-26)29-11-13-8-9-14(20)10-16(13)21/h3-10H,11H2,1-2H3.
What are the key properties of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 475.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 112803072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).