1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H16FN5O4S — CID 52645376

IUPAC1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C21H16FN5O4S/c22-15-6-4-13(5-7-15)11-26-19(28)9-8-17(25-26)20(29)24-21-23-18(12-32-21)14-2-1-3-16(10-14)27(30)31/h1-7,10,12H,8-9,11H2,(H,23,24,29)
InChIKeyNUNGBPONBVUNPH-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.97
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 52645376) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID52645376
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C21H16FN5O4S/c22-15-6-4-13(5-7-15)11-26-19(28)9-8-17(25-26)20(29)24-21-23-18(12-32-21)14-2-1-3-16(10-14)27(30)31/h1-7,10,12H,8-9,11H2,(H,23,24,29)
InChIKeyNUNGBPONBVUNPH-UHFFFAOYSA-N
XLogP3.97
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.97
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-benzyl-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55754668
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4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 41086935
2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 18586787
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 52645376) is 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is NUNGBPONBVUNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c22-15-6-4-13(5-7-15)11-26-19(28)9-8-17(25-26)20(29)24-21-23-18(12-32-21)14-2-1-3-16(10-14)27(30)31/h1-7,10,12H,8-9,11H2,(H,23,24,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 52645376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).