[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate

C15H15ClN4O5 — CID 55665491

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCC(C)c1[nH]ncc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN4O5/c1-8(2)14-10(6-17-19-14)15(22)25-7-13(21)18-12-5-9(20(23)24)3-4-11(12)16/h3-6,8H,7H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyYMGBUPOMJVBVKA-UHFFFAOYSA-N
MW366.76 g/mol
LogP2.89
Rot. Bonds6

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 55665491) has the molecular formula C15H15ClN4O5 and a molecular weight of 366.76 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
PubChem CID55665491
Molecular FormulaC15H15ClN4O5
Molecular Weight366.76 g/mol
Exact Mass366.07
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCC(C)c1[nH]ncc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN4O5/c1-8(2)14-10(6-17-19-14)15(22)25-7-13(21)18-12-5-9(20(23)24)3-4-11(12)16/h3-6,8H,7H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyYMGBUPOMJVBVKA-UHFFFAOYSA-N
XLogP2.89
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 52.89
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

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665653
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665409
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25042540
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate (CID 55665491) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate is CC(C)c1[nH]ncc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is YMGBUPOMJVBVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O5/c1-8(2)14-10(6-17-19-14)15(22)25-7-13(21)18-12-5-9(20(23)24)3-4-11(12)16/h3-6,8H,7H2,1-2H3,(H,17,19)(H,18,21).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 366.76 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 55665491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).