5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole

C20H21FN6S — CID 90029429

IUPAC5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
SMILESCC(C)N1NNN=C1c1cnn(-c2ccc(F)cc2)c1SCc1ccccc1
InChIInChI=1S/C20H21FN6S/c1-14(2)26-19(23-24-25-26)18-12-22-27(17-10-8-16(21)9-11-17)20(18)28-13-15-6-4-3-5-7-15/h3-12,14,24-25H,13H2,1-2H3
InChIKeyHVEZAZFOCJCVIQ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.70
Rot. Bonds6

About 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole

5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole (PubChem CID 90029429) has the molecular formula C20H21FN6S and a molecular weight of 396.50 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
PubChem CID90029429
Molecular FormulaC20H21FN6S
Molecular Weight396.50 g/mol
Exact Mass396.15
IUPAC Name5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
SMILESCC(C)N1NNN=C1c1cnn(-c2ccc(F)cc2)c1SCc1ccccc1
InChIInChI=1S/C20H21FN6S/c1-14(2)26-19(23-24-25-26)18-12-22-27(17-10-8-16(21)9-11-17)20(18)28-13-15-6-4-3-5-7-15/h3-12,14,24-25H,13H2,1-2H3
InChIKeyHVEZAZFOCJCVIQ-UHFFFAOYSA-N
XLogP3.70
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole (CID 90029429) is 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole is CC(C)N1NNN=C1c1cnn(-c2ccc(F)cc2)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The InChIKey is HVEZAZFOCJCVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6S/c1-14(2)26-19(23-24-25-26)18-12-22-27(17-10-8-16(21)9-11-17)20(18)28-13-15-6-4-3-5-7-15/h3-12,14,24-25H,13H2,1-2H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole has a molecular weight of 396.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzylsulfanyl-1-(4-fluorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole is sourced from PubChem (CID 90029429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).