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

C21H15N3O4S2 — CID 2153730

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4S2/c1-14-19(30-17-11-6-5-10-16(17)24(26)27)20(28-21(25)18-12-7-13-29-18)23(22-14)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyZPARVDCFKFZFFC-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.52
Rot. Bonds6

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

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate (PubChem CID 2153730) has the molecular formula C21H15N3O4S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
PubChem CID2153730
Molecular FormulaC21H15N3O4S2
Molecular Weight437.50 g/mol
Exact Mass437.05
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4S2/c1-14-19(30-17-11-6-5-10-16(17)24(26)27)20(28-21(25)18-12-7-13-29-18)23(22-14)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyZPARVDCFKFZFFC-UHFFFAOYSA-N
XLogP5.52
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate (CID 2153730) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The InChIKey is ZPARVDCFKFZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S2/c1-14-19(30-17-11-6-5-10-16(17)24(26)27)20(28-21(25)18-12-7-13-29-18)23(22-14)15-8-3-2-4-9-15/h2-13H,1H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2153730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).