3,4-bis(benzylsulfanyl)-1-phenylpyrazole

C23H20N2S2 — CID 12952520

IUPAC3,4-bis(benzylsulfanyl)-1-phenylpyrazole
SMILESc1ccc(CSc2cn(-c3ccccc3)nc2SCc2ccccc2)cc1
InChIInChI=1S/C23H20N2S2/c1-4-10-19(11-5-1)17-26-22-16-25(21-14-8-3-9-15-21)24-23(22)27-18-20-12-6-2-7-13-20/h1-16H,17-18H2
InChIKeyVMBTXNUZCXADIT-UHFFFAOYSA-N
MW388.56 g/mol
LogP6.46
Rot. Bonds7

About 3,4-bis(benzylsulfanyl)-1-phenylpyrazole

3,4-bis(benzylsulfanyl)-1-phenylpyrazole (PubChem CID 12952520) has the molecular formula C23H20N2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 3,4-bis(benzylsulfanyl)-1-phenylpyrazole.

Molecular Properties

Compound Name3,4-bis(benzylsulfanyl)-1-phenylpyrazole
PubChem CID12952520
Molecular FormulaC23H20N2S2
Molecular Weight388.56 g/mol
Exact Mass388.11
IUPAC Name3,4-bis(benzylsulfanyl)-1-phenylpyrazole
SMILESc1ccc(CSc2cn(-c3ccccc3)nc2SCc2ccccc2)cc1
InChIInChI=1S/C23H20N2S2/c1-4-10-19(11-5-1)17-26-22-16-25(21-14-8-3-9-15-21)24-23(22)27-18-20-12-6-2-7-13-20/h1-16H,17-18H2
InChIKeyVMBTXNUZCXADIT-UHFFFAOYSA-N
XLogP6.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(benzylsulfanyl)-1-phenylpyrazole?
The IUPAC name of 3,4-bis(benzylsulfanyl)-1-phenylpyrazole (CID 12952520) is 3,4-bis(benzylsulfanyl)-1-phenylpyrazole.
What is the SMILES notation for 3,4-bis(benzylsulfanyl)-1-phenylpyrazole?
The canonical SMILES for 3,4-bis(benzylsulfanyl)-1-phenylpyrazole is c1ccc(CSc2cn(-c3ccccc3)nc2SCc2ccccc2)cc1.
What is the InChIKey of 3,4-bis(benzylsulfanyl)-1-phenylpyrazole?
The InChIKey is VMBTXNUZCXADIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2S2/c1-4-10-19(11-5-1)17-26-22-16-25(21-14-8-3-9-15-21)24-23(22)27-18-20-12-6-2-7-13-20/h1-16H,17-18H2.
What are the key properties of 3,4-bis(benzylsulfanyl)-1-phenylpyrazole?
3,4-bis(benzylsulfanyl)-1-phenylpyrazole has a molecular weight of 388.56 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(benzylsulfanyl)-1-phenylpyrazole is sourced from PubChem (CID 12952520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).