[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate

C21H15N3O6S2 — CID 2218852

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O6S2/c1-14-19(32(28,29)17-11-9-16(10-12-17)24(26)27)20(30-21(25)18-8-5-13-31-18)23(22-14)15-6-3-2-4-7-15/h2-13H,1H3
InChIKeyWIWHLNKBSJOZAT-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.20
Rot. Bonds6

About [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate (PubChem CID 2218852) has the molecular formula C21H15N3O6S2 and a molecular weight of 469.50 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
PubChem CID2218852
Molecular FormulaC21H15N3O6S2
Molecular Weight469.50 g/mol
Exact Mass469.04
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O6S2/c1-14-19(32(28,29)17-11-9-16(10-12-17)24(26)27)20(30-21(25)18-8-5-13-31-18)23(22-14)15-6-3-2-4-7-15/h2-13H,1H3
InChIKeyWIWHLNKBSJOZAT-UHFFFAOYSA-N
XLogP4.20
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.20
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

1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 2-thiophenecarboxylate
CID 1287907
3-methyl-1-phenyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl thiophene-2-carboxylate
CID 3243013
1-tert-butyl-3-methyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl 2-thiophenecarboxylate
CID 2201674
[5-Methyl-4-(4-nitrophenyl)sulfonyl-2-phenylpyrazol-3-yl] 4-fluorobenzoate
CID 3292509
3-Methyl-4-(4-nitrobenzenesulfonyl)-1-phenyl-1H-pyrazol-5-YL 2,6-difluorobenzoate
CID 1242713
3-Methyl-4-[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-YL thiophene-2-carboxylate
CID 2153763
3-methyl-4-((4-nitrophenyl)sulfonyl)-1-phenyl-1H-pyrazol-5-yl 2-fluorobenzoate
CID 4119325
3-methyl-4-((4-nitrophenyl)sulfonyl)-1-phenyl-1H-pyrazol-5-yl 3-fluorobenzoate
CID 4139497
[3-Ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate
CID 42727956
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL thiophene-2-carboxylate
CID 1178240
3-methyl-4-[(2-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl pentanoate
CID 2153722
3-methyl-4-((2-nitrophenyl)thio)-1-phenyl-1H-pyrazol-5-yl thiophene-2-carboxylate
CID 2153730

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate (CID 2218852) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The InChIKey is WIWHLNKBSJOZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6S2/c1-14-19(32(28,29)17-11-9-16(10-12-17)24(26)27)20(30-21(25)18-8-5-13-31-18)23(22-14)15-6-3-2-4-7-15/h2-13H,1H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2218852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).