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

C22H26N6S — CID 90028393

IUPAC5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
SMILESCCc1ccc(-n2ncc(C3=NNNN3C(C)C)c2SCc2ccccc2)cc1
InChIInChI=1S/C22H26N6S/c1-4-17-10-12-19(13-11-17)28-22(29-15-18-8-6-5-7-9-18)20(14-23-28)21-24-25-26-27(21)16(2)3/h5-14,16,25-26H,4,15H2,1-3H3
InChIKeyZRHVUQZJSRTICI-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.12
Rot. Bonds7

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

5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole (PubChem CID 90028393) has the molecular formula C22H26N6S and a molecular weight of 406.56 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
PubChem CID90028393
Molecular FormulaC22H26N6S
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Name5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
SMILESCCc1ccc(-n2ncc(C3=NNNN3C(C)C)c2SCc2ccccc2)cc1
InChIInChI=1S/C22H26N6S/c1-4-17-10-12-19(13-11-17)28-22(29-15-18-8-6-5-7-9-18)20(14-23-28)21-24-25-26-27(21)16(2)3/h5-14,16,25-26H,4,15H2,1-3H3
InChIKeyZRHVUQZJSRTICI-UHFFFAOYSA-N
XLogP4.12
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.12
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-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole (CID 90028393) is 5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole is CCc1ccc(-n2ncc(C3=NNNN3C(C)C)c2SCc2ccccc2)cc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The InChIKey is ZRHVUQZJSRTICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6S/c1-4-17-10-12-19(13-11-17)28-22(29-15-18-8-6-5-7-9-18)20(14-23-28)21-24-25-26-27(21)16(2)3/h5-14,16,25-26H,4,15H2,1-3H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole has a molecular weight of 406.56 g/mol, XLogP of 4.12, 7 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-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole is sourced from PubChem (CID 90028393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).