2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide

C20H19N5O4 — CID 55953520

IUPAC2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
SMILESCc1c(C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O4/c1-14-17(7-3-8-18(14)25(28)29)20(27)21-12-15-5-2-6-16(11-15)23-19(26)13-24-10-4-9-22-24/h2-11H,12-13H2,1H3,(H,21,27)(H,23,26)
InChIKeyDPQLFHYQZJBSNC-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.67
Rot. Bonds7

About 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide

2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide (PubChem CID 55953520) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
PubChem CID55953520
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
SMILESCc1c(C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O4/c1-14-17(7-3-8-18(14)25(28)29)20(27)21-12-15-5-2-6-16(11-15)23-19(26)13-24-10-4-9-22-24/h2-11H,12-13H2,1H3,(H,21,27)(H,23,26)
InChIKeyDPQLFHYQZJBSNC-UHFFFAOYSA-N
XLogP2.67
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.67
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

N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 133436851
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
CID 55953271
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide
CID 55953532
2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
CID 71886224
4-chloro-3-methylsulfonyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55978865
2-cyclopentylsulfanyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 55953413
1-(4-fluorophenyl)-5-propan-2-yl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyrazole-4-carboxamide
CID 55953273
2-amino-3-methoxy-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 120986988
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide (CID 55953520) is 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide is Cc1c(C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide?
The InChIKey is DPQLFHYQZJBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-14-17(7-3-8-18(14)25(28)29)20(27)21-12-15-5-2-6-16(11-15)23-19(26)13-24-10-4-9-22-24/h2-11H,12-13H2,1H3,(H,21,27)(H,23,26).
What are the key properties of 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide?
2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide has a molecular weight of 393.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide is sourced from PubChem (CID 55953520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).