4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide

C21H17FN4O4S — CID 55507308

IUPAC4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)sc2cccc(F)c12
InChIInChI=1S/C21H17FN4O4S/c1-12-10-18(25(24-12)13-6-8-14(9-7-13)26(28)29)23-21(27)20-15(11-30-2)19-16(22)4-3-5-17(19)31-20/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeyXQZRVQHPTWMIJL-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.84
Rot. Bonds6

About 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 55507308) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID55507308
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)sc2cccc(F)c12
InChIInChI=1S/C21H17FN4O4S/c1-12-10-18(25(24-12)13-6-8-14(9-7-13)26(28)29)23-21(27)20-15(11-30-2)19-16(22)4-3-5-17(19)31-20/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeyXQZRVQHPTWMIJL-UHFFFAOYSA-N
XLogP4.84
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.84
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

4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 60599278
3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
CID 55507364
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56551211
1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide
CID 55520788
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 60592753
N-[4-(diethylsulfamoyl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 26720316
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide (CID 55507308) is 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XQZRVQHPTWMIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c1-12-10-18(25(24-12)13-6-8-14(9-7-13)26(28)29)23-21(27)20-15(11-30-2)19-16(22)4-3-5-17(19)31-20/h3-10H,11H2,1-2H3,(H,23,27).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55507308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).