2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide

C12H13N5O3 — CID 115936516

IUPAC2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
SMILESCNc1c(C(=O)Nc2cnn(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-13-11-9(4-3-5-10(11)17(19)20)12(18)15-8-6-14-16(2)7-8/h3-7,13H,1-2H3,(H,15,18)
InChIKeyMAZLUVLRWQMUCZ-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.62
Rot. Bonds4

About 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide

2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide (PubChem CID 115936516) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
PubChem CID115936516
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
SMILESCNc1c(C(=O)Nc2cnn(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-13-11-9(4-3-5-10(11)17(19)20)12(18)15-8-6-14-16(2)7-8/h3-7,13H,1-2H3,(H,15,18)
InChIKeyMAZLUVLRWQMUCZ-UHFFFAOYSA-N
XLogP1.62
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
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

2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 115936515
2-(methylamino)-N-(5-methyl-3-pyridinyl)-3-nitrobenzamide
CID 104773290
N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936424
2-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 115936364
N-(2-iodophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936457
2-(methylamino)-N-(2-methylphenyl)-3-nitrobenzamide
CID 115936448
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 112580537
2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide
CID 104773319
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
CID 104773220
2-methyl-4-(methylamino)-N-(1-methylpyrazol-4-yl)benzamide
CID 113400170

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide (CID 115936516) is 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide is CNc1c(C(=O)Nc2cnn(C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The InChIKey is MAZLUVLRWQMUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-13-11-9(4-3-5-10(11)17(19)20)12(18)15-8-6-14-16(2)7-8/h3-7,13H,1-2H3,(H,15,18).
What are the key properties of 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 115936516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).