[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate

C14H12ClN3O5 — CID 153408781

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN3O5/c1-8-12(18(21)22)13(17(2)16-8)14(20)23-7-11(19)9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3
InChIKeyVYZNUTGMTLXCQU-UHFFFAOYSA-N
MW337.72 g/mol
LogP2.33
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate (PubChem CID 153408781) has the molecular formula C14H12ClN3O5 and a molecular weight of 337.72 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
PubChem CID153408781
Molecular FormulaC14H12ClN3O5
Molecular Weight337.72 g/mol
Exact Mass337.05
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN3O5/c1-8-12(18(21)22)13(17(2)16-8)14(20)23-7-11(19)9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3
InChIKeyVYZNUTGMTLXCQU-UHFFFAOYSA-N
XLogP2.33
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135371295
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
[2-(2-chlorophenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656943
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480608
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
[2-(2-chlorophenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 2066331
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
1-(2-chlorophenyl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766252
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 19479032

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate (CID 153408781) is [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate is Cc1nn(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The InChIKey is VYZNUTGMTLXCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O5/c1-8-12(18(21)22)13(17(2)16-8)14(20)23-7-11(19)9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate has a molecular weight of 337.72 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate is sourced from PubChem (CID 153408781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).