N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide

C19H17N7O4 — CID 90517992

IUPACN-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
SMILESCc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2)n1
InChIInChI=1S/C19H17N7O4/c1-11-8-12(2)24(22-11)17-6-7-18(27)25(23-17)13(3)19(28)21-16-5-4-15(26(29)30)9-14(16)10-20/h4-9,13H,1-3H3,(H,21,28)
InChIKeyWTAZXWZBTAQTCY-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.03
Rot. Bonds5

About N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide

N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide (PubChem CID 90517992) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
PubChem CID90517992
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
SMILESCc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2)n1
InChIInChI=1S/C19H17N7O4/c1-11-8-12(2)24(22-11)17-6-7-18(27)25(23-17)13(3)19(28)21-16-5-4-15(26(29)30)9-14(16)10-20/h4-9,13H,1-3H3,(H,21,28)
InChIKeyWTAZXWZBTAQTCY-UHFFFAOYSA-N
XLogP2.03
TPSA148.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 90518061
N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 121079737
N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076580
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 90517884
(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide
CID 97354779
N-(3,5-dichlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517965
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
CID 19532052
N-(5-acetamido-2-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517903
N-(2-cyano-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534572
N-[4-(diethylamino)phenyl]-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517883
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-pyridin-3-ylpropanamide
CID 90517905
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[3-(methanesulfonamido)phenyl]propanamide
CID 56724636

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide (CID 90517992) is N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide is Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2)n1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide?
The InChIKey is WTAZXWZBTAQTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4/c1-11-8-12(2)24(22-11)17-6-7-18(27)25(23-17)13(3)19(28)21-16-5-4-15(26(29)30)9-14(16)10-20/h4-9,13H,1-3H3,(H,21,28).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide?
N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide has a molecular weight of 407.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 90517992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).