2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid

C12H9ClN4O5 — CID 19485433

IUPAC2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O5/c13-7-1-2-8(10(5-7)17(21)22)15-11(18)6-16-9(12(19)20)3-4-14-16/h1-5H,6H2,(H,15,18)(H,19,20)
InChIKeyXSWASYALSGHOCJ-UHFFFAOYSA-N
MW324.68 g/mol
LogP1.78
Rot. Bonds5

About 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485433) has the molecular formula C12H9ClN4O5 and a molecular weight of 324.68 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485433
Molecular FormulaC12H9ClN4O5
Molecular Weight324.68 g/mol
Exact Mass324.03
IUPAC Name2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O5/c13-7-1-2-8(10(5-7)17(21)22)15-11(18)6-16-9(12(19)20)3-4-14-16/h1-5H,6H2,(H,15,18)(H,19,20)
InChIKeyXSWASYALSGHOCJ-UHFFFAOYSA-N
XLogP1.78
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 51.78
H-Bond Donors ≤ 52
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-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
2-[5-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482380
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 110019799
2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19507397
N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 55345435
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
N-(4-chloro-2-nitrophenyl)-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 8591983
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485433) is 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(Cn1nccc1C(=O)O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is XSWASYALSGHOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O5/c13-7-1-2-8(10(5-7)17(21)22)15-11(18)6-16-9(12(19)20)3-4-14-16/h1-5H,6H2,(H,15,18)(H,19,20).
What are the key properties of 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 324.68 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).