1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole

C17H15N3O4S2 — CID 1368271

IUPAC1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4S2/c1-12-17(25-15-10-8-14(9-11-15)20(21)22)13(2)19(18-12)26(23,24)16-6-4-3-5-7-16/h3-11H,1-2H3
InChIKeyJTPVYYMJQNPEDF-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.80
Rot. Bonds5

About 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole

1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole (PubChem CID 1368271) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
PubChem CID1368271
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4S2/c1-12-17(25-15-10-8-14(9-11-15)20(21)22)13(2)19(18-12)26(23,24)16-6-4-3-5-7-16/h3-11H,1-2H3
InChIKeyJTPVYYMJQNPEDF-UHFFFAOYSA-N
XLogP3.80
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The IUPAC name of 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole (CID 1368271) is 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole.
What is the SMILES notation for 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The canonical SMILES for 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole is Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The InChIKey is JTPVYYMJQNPEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-12-17(25-15-10-8-14(9-11-15)20(21)22)13(2)19(18-12)26(23,24)16-6-4-3-5-7-16/h3-11H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole has a molecular weight of 389.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole is sourced from PubChem (CID 1368271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).