2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide

C12H11ClN4O3 — CID 63302246

IUPAC2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
SMILESCn1nccc1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN4O3/c1-16-9(4-5-15-16)7-14-12(18)10-6-8(17(19)20)2-3-11(10)13/h2-6H,7H2,1H3,(H,14,18)
InChIKeyWZELHPIHCODQNG-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.91
Rot. Bonds4

About 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide

2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide (PubChem CID 63302246) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
PubChem CID63302246
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
SMILESCn1nccc1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN4O3/c1-16-9(4-5-15-16)7-14-12(18)10-6-8(17(19)20)2-3-11(10)13/h2-6H,7H2,1H3,(H,14,18)
InChIKeyWZELHPIHCODQNG-UHFFFAOYSA-N
XLogP1.91
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.91
H-Bond Donors ≤ 51
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

2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302524
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
CID 167871786
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292599
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
5-chloro-2-(ethylamino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide
CID 114923526
3-chloro-6-(methylamino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-2-carboxamide
CID 55206512
4-amino-3,5-dichloro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 82794631

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide (CID 63302246) is 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide is Cn1nccc1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The InChIKey is WZELHPIHCODQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-16-9(4-5-15-16)7-14-12(18)10-6-8(17(19)20)2-3-11(10)13/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 63302246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).