2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide

C12H11ClN4O3 — CID 842453

IUPAC2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCn1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C12H11ClN4O3/c1-16-7-8(6-15-16)5-14-12(18)10-4-9(17(19)20)2-3-11(10)13/h2-4,6-7H,5H2,1H3,(H,14,18)
InChIKeyBIHOOIFVGASTHM-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.91
Rot. Bonds4

About 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide (PubChem CID 842453) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide
PubChem CID842453
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCn1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C12H11ClN4O3/c1-16-7-8(6-15-16)5-14-12(18)10-4-9(17(19)20)2-3-11(10)13/h2-4,6-7H,5H2,1H3,(H,14,18)
InChIKeyBIHOOIFVGASTHM-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide (CID 842453) is 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide is Cn1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide?
The InChIKey is BIHOOIFVGASTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-16-7-8(6-15-16)5-14-12(18)10-4-9(17(19)20)2-3-11(10)13/h2-4,6-7H,5H2,1H3,(H,14,18).
What are the key properties of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 842453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).