3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide

C16H18N6O7 — CID 19562274

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
SMILESCc1nn(CC(C)C(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O7/c1-8(7-19-11(4)15(22(28)29)10(3)18-19)16(23)17-12-5-13(20(24)25)9(2)14(6-12)21(26)27/h5-6,8H,7H2,1-4H3,(H,17,23)
InChIKeyVXVBMMKEDSFQTP-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.81
Rot. Bonds7

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide (PubChem CID 19562274) has the molecular formula C16H18N6O7 and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
PubChem CID19562274
Molecular FormulaC16H18N6O7
Molecular Weight406.36 g/mol
Exact Mass406.12
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
SMILESCc1nn(CC(C)C(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O7/c1-8(7-19-11(4)15(22(28)29)10(3)18-19)16(23)17-12-5-13(20(24)25)9(2)14(6-12)21(26)27/h5-6,8H,7H2,1-4H3,(H,17,23)
InChIKeyVXVBMMKEDSFQTP-UHFFFAOYSA-N
XLogP2.81
TPSA176.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.81
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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 19562125
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4866503
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-ethyl-5-methylpyrazol-4-yl)-2-methylpropanamide
CID 19562300
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865264
N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19562331
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19562212
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 4865180
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
CID 4867259
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methylpropanamide
CID 19562367
N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562258

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide (CID 19562274) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide is Cc1nn(CC(C)C(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide?
The InChIKey is VXVBMMKEDSFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O7/c1-8(7-19-11(4)15(22(28)29)10(3)18-19)16(23)17-12-5-13(20(24)25)9(2)14(6-12)21(26)27/h5-6,8H,7H2,1-4H3,(H,17,23).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide has a molecular weight of 406.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide is sourced from PubChem (CID 19562274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).