N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide

C19H17ClN4O4 — CID 60518206

IUPACN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide
SMILESCc1c(OCC(=O)Nc2ccnn2Cc2ccccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN4O4/c1-13-16(24(26)27)7-4-8-17(13)28-12-19(25)22-18-9-10-21-23(18)11-14-5-2-3-6-15(14)20/h2-10H,11-12H2,1H3,(H,22,25)
InChIKeyJLVFFDPDQLUCII-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.82
Rot. Bonds7

About N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide (PubChem CID 60518206) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide
PubChem CID60518206
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide
SMILESCc1c(OCC(=O)Nc2ccnn2Cc2ccccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN4O4/c1-13-16(24(26)27)7-4-8-17(13)28-12-19(25)22-18-9-10-21-23(18)11-14-5-2-3-6-15(14)20/h2-10H,11-12H2,1H3,(H,22,25)
InChIKeyJLVFFDPDQLUCII-UHFFFAOYSA-N
XLogP3.82
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.82
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-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 36643198
N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 55779760
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 18193327
2-(2-bromophenoxy)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 52542142
N-(2,5-dimethylpyrazol-3-yl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 47058598
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-iodophenoxy)acetamide
CID 36562769
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-(2-ethylphenoxy)acetamide
CID 51248455
2-(2-chlorophenoxy)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 17468468
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 24509765
N-(2-benzylpyrazol-3-yl)-2-(2-ethoxyphenoxy)acetamide
CID 7492056
N-[(2-chlorophenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500531
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35968556

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide (CID 60518206) is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide is Cc1c(OCC(=O)Nc2ccnn2Cc2ccccc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide?
The InChIKey is JLVFFDPDQLUCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-13-16(24(26)27)7-4-8-17(13)28-12-19(25)22-18-9-10-21-23(18)11-14-5-2-3-6-15(14)20/h2-10H,11-12H2,1H3,(H,22,25).
What are the key properties of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide?
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide has a molecular weight of 400.82 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide is sourced from PubChem (CID 60518206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).