N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide

C19H15FN4O5S — CID 40869132

IUPACN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C19H15FN4O5S/c20-13-3-7-14(8-4-13)23-19(16-10-30(28,29)11-17(16)22-23)21-18(25)9-12-1-5-15(6-2-12)24(26)27/h1-8H,9-11H2,(H,21,25)
InChIKeySYRBNDMVGGIJHL-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.53
Rot. Bonds5

About N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide

N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 40869132) has the molecular formula C19H15FN4O5S and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
PubChem CID40869132
Molecular FormulaC19H15FN4O5S
Molecular Weight430.42 g/mol
Exact Mass430.07
IUPAC NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C19H15FN4O5S/c20-13-3-7-14(8-4-13)23-19(16-10-30(28,29)11-17(16)22-23)21-18(25)9-12-1-5-15(6-2-12)24(26)27/h1-8H,9-11H2,(H,21,25)
InChIKeySYRBNDMVGGIJHL-UHFFFAOYSA-N
XLogP2.53
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.53
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

N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
CID 4582692
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-phenylbutanamide
CID 40869423
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4174562
2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 4103555
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4583488
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 3276414
2-(4-nitrophenyl)-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7484062
4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide
CID 18586425
4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3352737
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-methylpropyl)oxamide
CID 16813128

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide (CID 40869132) is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is SYRBNDMVGGIJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5S/c20-13-3-7-14(8-4-13)23-19(16-10-30(28,29)11-17(16)22-23)21-18(25)9-12-1-5-15(6-2-12)24(26)27/h1-8H,9-11H2,(H,21,25).
What are the key properties of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 430.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 40869132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).