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

C24H18ClN7O2S — CID 90029820

IUPAC5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnc(-c3cnn(-c4ccc(Cl)cc4)c3SCc3ccccc3)n2)cc1
InChIInChI=1S/C24H18ClN7O2S/c25-19-8-12-20(13-9-19)31-24(35-16-18-4-2-1-3-5-18)22(14-26-31)23-27-29-30(28-23)15-17-6-10-21(11-7-17)32(33)34/h1-14H,15-16H2
InChIKeySTSAZDZKBRCUKU-UHFFFAOYSA-N
MW503.98 g/mol
LogP5.43
Rot. Bonds8

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

5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (PubChem CID 90029820) has the molecular formula C24H18ClN7O2S and a molecular weight of 503.98 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
PubChem CID90029820
Molecular FormulaC24H18ClN7O2S
Molecular Weight503.98 g/mol
Exact Mass503.09
IUPAC Name5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnc(-c3cnn(-c4ccc(Cl)cc4)c3SCc3ccccc3)n2)cc1
InChIInChI=1S/C24H18ClN7O2S/c25-19-8-12-20(13-9-19)31-24(35-16-18-4-2-1-3-5-18)22(14-26-31)23-27-29-30(28-23)15-17-6-10-21(11-7-17)32(33)34/h1-14H,15-16H2
InChIKeySTSAZDZKBRCUKU-UHFFFAOYSA-N
XLogP5.43
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.43
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-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90033907
2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028196
4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90028984
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-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile
CID 90029735
5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
CID 90029956
5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
CID 90027318
2-benzyl-5-[5-chloro-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 154466290
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
2-[(2-bromophenyl)methyl]-5-[1-(4-chlorophenyl)-5-iodopyrazol-4-yl]tetrazole
CID 90033419
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682

Frequently Asked Questions

What is the IUPAC name of 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (CID 90029820) is 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is O=[N+]([O-])c1ccc(Cn2nnc(-c3cnn(-c4ccc(Cl)cc4)c3SCc3ccccc3)n2)cc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The InChIKey is STSAZDZKBRCUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN7O2S/c25-19-8-12-20(13-9-19)31-24(35-16-18-4-2-1-3-5-18)22(14-26-31)23-27-29-30(28-23)15-17-6-10-21(11-7-17)32(33)34/h1-14H,15-16H2.
What are the key properties of 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole has a molecular weight of 503.98 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is sourced from PubChem (CID 90029820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).