4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C22H21FN6OS — CID 166181667

IUPAC4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SC2CCCc3ccc(F)cc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H21FN6OS/c1-14-20(21(30)29(27(14)2)17-8-4-3-5-9-17)28-22(24-25-26-28)31-19-10-6-7-15-11-12-16(23)13-18(15)19/h3-5,8-9,11-13,19H,6-7,10H2,1-2H3
InChIKeyFUORHYHAYITCLY-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.77
Rot. Bonds4

About 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 166181667) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID166181667
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SC2CCCc3ccc(F)cc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H21FN6OS/c1-14-20(21(30)29(27(14)2)17-8-4-3-5-9-17)28-22(24-25-26-28)31-19-10-6-7-15-11-12-16(23)13-18(15)19/h3-5,8-9,11-13,19H,6-7,10H2,1-2H3
InChIKeyFUORHYHAYITCLY-UHFFFAOYSA-N
XLogP3.77
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
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4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 166181667) is 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2nnnc2SC2CCCc3ccc(F)cc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is FUORHYHAYITCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-14-20(21(30)29(27(14)2)17-8-4-3-5-9-17)28-22(24-25-26-28)31-19-10-6-7-15-11-12-16(23)13-18(15)19/h3-5,8-9,11-13,19H,6-7,10H2,1-2H3.
What are the key properties of 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 436.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 166181667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).