3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

C13H15N5O3 — CID 106218033

IUPAC3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCNc1cccc(C(=O)NC(C)c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-8(9-6-15-16-7-9)17-13(19)10-4-3-5-11(14-2)12(10)18(20)21/h3-8,14H,1-2H3,(H,15,16)(H,17,19)
InChIKeyNSOVUMRGXXCDGM-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.85
Rot. Bonds5

About 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 106218033) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID106218033
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCNc1cccc(C(=O)NC(C)c2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-8(9-6-15-16-7-9)17-13(19)10-4-3-5-11(14-2)12(10)18(20)21/h3-8,14H,1-2H3,(H,15,16)(H,17,19)
InChIKeyNSOVUMRGXXCDGM-UHFFFAOYSA-N
XLogP1.85
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856189
2,3-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856738
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
2-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103857029
2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211222
2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856245
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
2-(propylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106215424
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772
6-methyl-4-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 106218085
3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 114158286
N-[1-(1H-pyrazol-4-yl)ethyl]-1H-indole-7-carboxamide
CID 103856743

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 106218033) is 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CNc1cccc(C(=O)NC(C)c2cn[nH]c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is NSOVUMRGXXCDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8(9-6-15-16-7-9)17-13(19)10-4-3-5-11(14-2)12(10)18(20)21/h3-8,14H,1-2H3,(H,15,16)(H,17,19).
What are the key properties of 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 289.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 106218033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).