5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole

C22H23N7O2S — CID 90033907

IUPAC5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESCC(C)Cn1ncc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)c1SCc1ccccc1
InChIInChI=1S/C22H23N7O2S/c1-16(2)13-27-22(32-15-18-6-4-3-5-7-18)20(12-23-27)21-24-26-28(25-21)14-17-8-10-19(11-9-17)29(30)31/h3-12,16H,13-15H2,1-2H3
InChIKeyKTTWJZFKDKCNDO-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.44
Rot. Bonds9

About 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole

5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (PubChem CID 90033907) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
PubChem CID90033907
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESCC(C)Cn1ncc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)c1SCc1ccccc1
InChIInChI=1S/C22H23N7O2S/c1-16(2)13-27-22(32-15-18-6-4-3-5-7-18)20(12-23-27)21-24-26-28(25-21)14-17-8-10-19(11-9-17)29(30)31/h3-12,16H,13-15H2,1-2H3
InChIKeyKTTWJZFKDKCNDO-UHFFFAOYSA-N
XLogP4.44
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90029820
4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile
CID 90029735
5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
CID 90027318
2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028196
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90028984
4-[[5-[5-iodo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90030258
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole
CID 90029105
4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90034220
4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90030046
5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
CID 90029956
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217

Frequently Asked Questions

What is the IUPAC name of 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (CID 90033907) is 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is CC(C)Cn1ncc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The InChIKey is KTTWJZFKDKCNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-16(2)13-27-22(32-15-18-6-4-3-5-7-18)20(12-23-27)21-24-26-28(25-21)14-17-8-10-19(11-9-17)29(30)31/h3-12,16H,13-15H2,1-2H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole has a molecular weight of 449.54 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is sourced from PubChem (CID 90033907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).