N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C23H17FN4O4S — CID 55389502

IUPACN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC(c2ccc(F)cc2)c2cccs2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H17FN4O4S/c1-14-13-19(29)22(26-27(14)17-5-2-3-6-18(17)28(31)32)23(30)25-21(20-7-4-12-33-20)15-8-10-16(24)11-9-15/h2-13,21H,1H3,(H,25,30)
InChIKeyJSLUMYNGTPSNPS-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.17
Rot. Bonds6

About N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 55389502) has the molecular formula C23H17FN4O4S and a molecular weight of 464.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID55389502
Molecular FormulaC23H17FN4O4S
Molecular Weight464.48 g/mol
Exact Mass464.10
IUPAC NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC(c2ccc(F)cc2)c2cccs2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H17FN4O4S/c1-14-13-19(29)22(26-27(14)17-5-2-3-6-18(17)28(31)32)23(30)25-21(20-7-4-12-33-20)15-8-10-16(24)11-9-15/h2-13,21H,1H3,(H,25,30)
InChIKeyJSLUMYNGTPSNPS-UHFFFAOYSA-N
XLogP4.17
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.17
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-[1-(3,4-dichlorophenyl)ethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55372886
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide
CID 27770339
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55575821
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-(2,3-difluorophenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60596494
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
CID 27447504
N-(1-aminohexan-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 119665456
6-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55609823
N-[4-(3-fluorophenoxy)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 52706286
4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 41263224
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 112798364

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 55389502) is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NC(c2ccc(F)cc2)c2cccs2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is JSLUMYNGTPSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4S/c1-14-13-19(29)22(26-27(14)17-5-2-3-6-18(17)28(31)32)23(30)25-21(20-7-4-12-33-20)15-8-10-16(24)11-9-15/h2-13,21H,1H3,(H,25,30).
What are the key properties of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55389502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).