4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole

C20H16N4O4S — CID 141182259

IUPAC4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole
SMILESCn1cc(-c2ccn(S(=O)(=O)c3ccccc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H16N4O4S/c1-22-14-19(20(21-22)15-7-9-17(10-8-15)24(25)26)16-11-12-23(13-16)29(27,28)18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyRYBOPBQJYPAPCS-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.70
Rot. Bonds5

About 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole

4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole (PubChem CID 141182259) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole
PubChem CID141182259
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole
SMILESCn1cc(-c2ccn(S(=O)(=O)c3ccccc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H16N4O4S/c1-22-14-19(20(21-22)15-7-9-17(10-8-15)24(25)26)16-11-12-23(13-16)29(27,28)18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyRYBOPBQJYPAPCS-UHFFFAOYSA-N
XLogP3.70
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.70
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 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole?
The IUPAC name of 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole (CID 141182259) is 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole is Cn1cc(-c2ccn(S(=O)(=O)c3ccccc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole?
The InChIKey is RYBOPBQJYPAPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-22-14-19(20(21-22)15-7-9-17(10-8-15)24(25)26)16-11-12-23(13-16)29(27,28)18-5-3-2-4-6-18/h2-14H,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole?
4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole has a molecular weight of 408.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 141182259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).