N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

C12H10ClN5O5 — CID 19522139

IUPACN-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O5/c1-7-11(18(22)23)5-16(15-7)6-12(19)14-9-3-2-8(13)4-10(9)17(20)21/h2-5H,6H2,1H3,(H,14,19)
InChIKeyVTBBITRRCRTCKM-UHFFFAOYSA-N
MW339.70 g/mol
LogP2.30
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522139) has the molecular formula C12H10ClN5O5 and a molecular weight of 339.70 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19522139
Molecular FormulaC12H10ClN5O5
Molecular Weight339.70 g/mol
Exact Mass339.04
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O5/c1-7-11(18(22)23)5-16(15-7)6-12(19)14-9-3-2-8(13)4-10(9)17(20)21/h2-5H,6H2,1H3,(H,14,19)
InChIKeyVTBBITRRCRTCKM-UHFFFAOYSA-N
XLogP2.30
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
N-(2-chloro-5-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522188
3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide
CID 19561988
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522101
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 19516200
2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485433
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522376
N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26921561
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522251
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522306
1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502099

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522139) is N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is VTBBITRRCRTCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O5/c1-7-11(18(22)23)5-16(15-7)6-12(19)14-9-3-2-8(13)4-10(9)17(20)21/h2-5H,6H2,1H3,(H,14,19).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 339.70 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).