N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide

C13H13ClN4O4 — CID 19283384

IUPACN-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN4O4/c1-22-12-3-2-9(6-11(12)18(20)21)13(19)15-4-5-17-8-10(14)7-16-17/h2-3,6-8H,4-5H2,1H3,(H,15,19)
InChIKeyWXCFYJOZWOOQOP-UHFFFAOYSA-N
MW324.72 g/mol
LogP1.88
Rot. Bonds6

About N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide

N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 19283384) has the molecular formula C13H13ClN4O4 and a molecular weight of 324.72 g/mol. Its IUPAC name is N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
PubChem CID19283384
Molecular FormulaC13H13ClN4O4
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC NameN-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN4O4/c1-22-12-3-2-9(6-11(12)18(20)21)13(19)15-4-5-17-8-10(14)7-16-17/h2-3,6-8H,4-5H2,1H3,(H,15,19)
InChIKeyWXCFYJOZWOOQOP-UHFFFAOYSA-N
XLogP1.88
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 51.88
H-Bond Donors ≤ 51
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-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
CID 19330272
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4-dimethylbenzamide
CID 19283527
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19283421
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19410376
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide (CID 19283384) is N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCCn2cc(Cl)cn2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is WXCFYJOZWOOQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4/c1-22-12-3-2-9(6-11(12)18(20)21)13(19)15-4-5-17-8-10(14)7-16-17/h2-3,6-8H,4-5H2,1H3,(H,15,19).
What are the key properties of N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide?
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 324.72 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 19283384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).