2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide

C14H15ClN4O4 — CID 749100

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)cc1
InChIInChI=1S/C14H15ClN4O4/c1-9-13(15)14(19(21)22)17-18(9)8-12(20)16-7-10-3-5-11(23-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,16,20)
InChIKeySEDCDHCUBOHFCT-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.08
Rot. Bonds6

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 749100) has the molecular formula C14H15ClN4O4 and a molecular weight of 338.75 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID749100
Molecular FormulaC14H15ClN4O4
Molecular Weight338.75 g/mol
Exact Mass338.08
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)cc1
InChIInChI=1S/C14H15ClN4O4/c1-9-13(15)14(19(21)22)17-18(9)8-12(20)16-7-10-3-5-11(23-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,16,20)
InChIKeySEDCDHCUBOHFCT-UHFFFAOYSA-N
XLogP2.08
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.08
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

2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 1101540
N-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6887278
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 841200
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-methoxybenzyl)butanamide
CID 5056530
N-(4-methoxybenzyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 16193082
N'-[(1E)-1-(4-ethoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 9616960
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-methoxybenzyl)acetamide
CID 2978791
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1220672
N'-[(1E)-1-(4-methoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 5424841
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004986
2-(4-Bromo-5-methyl-3-nitro-pyrazol-1-yl)-N-(4-methoxy-benzyl)-acetamide
CID 1101531

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide (CID 749100) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)cc1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is SEDCDHCUBOHFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4/c1-9-13(15)14(19(21)22)17-18(9)8-12(20)16-7-10-3-5-11(23-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,16,20).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 338.75 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 749100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).