N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide

C17H20N4O4 — CID 39969957

IUPACN-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)ccc1=O
InChIInChI=1S/C17H20N4O4/c1-4-10-20-16(22)9-8-15(18-20)17(23)19(3)12(2)13-6-5-7-14(11-13)21(24)25/h5-9,11-12H,4,10H2,1-3H3/t12-/m1/s1
InChIKeyUDPRCDSMJPWAHY-GFCCVEGCSA-N
MW344.37 g/mol
LogP2.39
Rot. Bonds6

About N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide

N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide (PubChem CID 39969957) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
PubChem CID39969957
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)ccc1=O
InChIInChI=1S/C17H20N4O4/c1-4-10-20-16(22)9-8-15(18-20)17(23)19(3)12(2)13-6-5-7-14(11-13)21(24)25/h5-9,11-12H,4,10H2,1-3H3/t12-/m1/s1
InChIKeyUDPRCDSMJPWAHY-GFCCVEGCSA-N
XLogP2.39
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 46546081
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
5-(diethylsulfamoyl)-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408377
5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide
CID 55491881
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
CID 56789237
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide
CID 52522831
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 34963440
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
CID 33111074
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The IUPAC name of N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide (CID 39969957) is N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The canonical SMILES for N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide is CCCn1nc(C(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)ccc1=O.
What is the InChIKey of N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The InChIKey is UDPRCDSMJPWAHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-4-10-20-16(22)9-8-15(18-20)17(23)19(3)12(2)13-6-5-7-14(11-13)21(24)25/h5-9,11-12H,4,10H2,1-3H3/t12-/m1/s1.
What are the key properties of N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide?
N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide is sourced from PubChem (CID 39969957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).