N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide

C13H13N5O5 — CID 19452078

IUPACN-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
SMILESCN(Cc1ccn(C)n1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O5/c1-15(8-10-3-4-16(2)14-10)13(19)9-5-11(17(20)21)7-12(6-9)18(22)23/h3-7H,8H2,1-2H3
InChIKeyKCGPFYWGSAZKAE-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.51
Rot. Bonds5

About N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide

N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide (PubChem CID 19452078) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
PubChem CID19452078
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide
SMILESCN(Cc1ccn(C)n1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O5/c1-15(8-10-3-4-16(2)14-10)13(19)9-5-11(17(20)21)7-12(6-9)18(22)23/h3-7H,8H2,1-2H3
InChIKeyKCGPFYWGSAZKAE-UHFFFAOYSA-N
XLogP1.51
TPSA124.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19452066
N,1-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19277972
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 19452047
N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452133
3-(difluoromethoxy)-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452126
2,4-dichloro-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452287
N-methyl-5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19452093
2-iodo-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452041
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449926

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide (CID 19452078) is N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide is CN(Cc1ccn(C)n1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide?
The InChIKey is KCGPFYWGSAZKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-15(8-10-3-4-16(2)14-10)13(19)9-5-11(17(20)21)7-12(6-9)18(22)23/h3-7H,8H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide?
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide has a molecular weight of 319.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 19452078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).