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

C19H20N6O5 — CID 90518061

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1nc(-n2nc(C)cc2C)ccc1=O
InChIInChI=1S/C19H20N6O5/c1-11-9-12(2)23(21-11)17-7-8-18(26)24(22-17)13(3)19(27)20-15-6-5-14(25(28)29)10-16(15)30-4/h5-10,13H,1-4H3,(H,20,27)
InChIKeyCXFUPIQQXPVXCH-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.16
Rot. Bonds6

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

2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide (PubChem CID 90518061) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
PubChem CID90518061
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1nc(-n2nc(C)cc2C)ccc1=O
InChIInChI=1S/C19H20N6O5/c1-11-9-12(2)23(21-11)17-7-8-18(26)24(22-17)13(3)19(27)20-15-6-5-14(25(28)29)10-16(15)30-4/h5-10,13H,1-4H3,(H,20,27)
InChIKeyCXFUPIQQXPVXCH-UHFFFAOYSA-N
XLogP2.16
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.16
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

N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517992
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 90517884
N-(5-acetamido-2-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517903
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 90517885
(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-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504520
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(4-phenoxyphenyl)propanamide
CID 90517991
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
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide (CID 90518061) is 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C(C)n1nc(-n2nc(C)cc2C)ccc1=O.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The InChIKey is CXFUPIQQXPVXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-11-9-12(2)23(21-11)17-7-8-18(26)24(22-17)13(3)19(27)20-15-6-5-14(25(28)29)10-16(15)30-4/h5-10,13H,1-4H3,(H,20,27).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide has a molecular weight of 412.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 90518061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).