[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

C19H15ClN4O5 — CID 7718513

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C19H15ClN4O5/c1-12-9-17(23(22-12)13-5-3-2-4-6-13)21-18(25)11-29-19(26)15-8-7-14(24(27)28)10-16(15)20/h2-10H,11H2,1H3,(H,21,25)
InChIKeyYYJDKZWAVVGAPN-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.54
Rot. Bonds6

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 7718513) has the molecular formula C19H15ClN4O5 and a molecular weight of 414.81 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID7718513
Molecular FormulaC19H15ClN4O5
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C19H15ClN4O5/c1-12-9-17(23(22-12)13-5-3-2-4-6-13)21-18(25)11-29-19(26)15-8-7-14(24(27)28)10-16(15)20/h2-10H,11H2,1H3,(H,21,25)
InChIKeyYYJDKZWAVVGAPN-UHFFFAOYSA-N
XLogP3.54
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.54
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

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795046
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262462
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18208130
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834064
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 9485546
2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 16958959
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 16502319
ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
CID 55633271

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 7718513) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is YYJDKZWAVVGAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5/c1-12-9-17(23(22-12)13-5-3-2-4-6-13)21-18(25)11-29-19(26)15-8-7-14(24(27)28)10-16(15)20/h2-10H,11H2,1H3,(H,21,25).
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 414.81 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7718513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).