3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide

C20H15ClN4O4S — CID 2971544

IUPAC3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H15ClN4O4S/c1-11-17(20(27)24(23(11)2)12-6-4-3-5-7-12)22-19(26)18-16(21)14-9-8-13(25(28)29)10-15(14)30-18/h3-10H,1-2H3,(H,22,26)
InChIKeyAOSMIMXGFRRKLT-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.51
Rot. Bonds4

About 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 2971544) has the molecular formula C20H15ClN4O4S and a molecular weight of 442.88 g/mol. Its IUPAC name is 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID2971544
Molecular FormulaC20H15ClN4O4S
Molecular Weight442.88 g/mol
Exact Mass442.05
IUPAC Name3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H15ClN4O4S/c1-11-17(20(27)24(23(11)2)12-6-4-3-5-7-12)22-19(26)18-16(21)14-9-8-13(25(28)29)10-15(14)30-18/h3-10H,1-2H3,(H,22,26)
InChIKeyAOSMIMXGFRRKLT-UHFFFAOYSA-N
XLogP4.51
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
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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Related Compounds

1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23936545
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112759168
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1019735
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
CID 17217235
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 74638618

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide (CID 2971544) is 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is AOSMIMXGFRRKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O4S/c1-11-17(20(27)24(23(11)2)12-6-4-3-5-7-12)22-19(26)18-16(21)14-9-8-13(25(28)29)10-15(14)30-18/h3-10H,1-2H3,(H,22,26).
What are the key properties of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2971544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).