N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide

C16H19N5O4 — CID 60523894

IUPACN-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-11-5-6-13(9-14(11)21(24)25)18-15(22)10-19(3)16(23)12(2)20-8-4-7-17-20/h4-9,12H,10H2,1-3H3,(H,18,22)
InChIKeyJZKJCMBWJMCITD-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.76
Rot. Bonds6

About N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide

N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide (PubChem CID 60523894) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide
PubChem CID60523894
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC NameN-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-11-5-6-13(9-14(11)21(24)25)18-15(22)10-19(3)16(23)12(2)20-8-4-7-17-20/h4-9,12H,10H2,1-3H3,(H,18,22)
InChIKeyJZKJCMBWJMCITD-UHFFFAOYSA-N
XLogP1.76
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
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-(4-methyl-3-nitrophenyl)-2-pyrazol-1-ylpropanamide
CID 47156473
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide
CID 134048488
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46594715
(2R)-N-[2-[4-methoxy-3-(pyridin-4-ylmethoxy)anilino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 51965455
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9418656
N-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 86823431
(3S)-N-(3,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708025
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906217
N-[2-[3-(aminomethyl)pentan-3-ylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 119571531
N-[2-(3-aminopropylamino)-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 119408371
N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 86822678

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide?
The IUPAC name of N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide (CID 60523894) is N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide?
The canonical SMILES for N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide is Cc1ccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide?
The InChIKey is JZKJCMBWJMCITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-11-5-6-13(9-14(11)21(24)25)18-15(22)10-19(3)16(23)12(2)20-8-4-7-17-20/h4-9,12H,10H2,1-3H3,(H,18,22).
What are the key properties of N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide?
N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide has a molecular weight of 345.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 60523894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).