methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate

C17H20N4O5 — CID 123154186

IUPACmethyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(C)(C)C)nn2C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5/c1-10(22)20-15(9-14(19-20)17(2,3)4)18-12-7-6-11(16(23)26-5)8-13(12)21(24)25/h6-9,18H,1-5H3
InChIKeyKVRAISPUNOMSOI-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.28
Rot. Bonds4

About methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate

methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate (PubChem CID 123154186) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate
PubChem CID123154186
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Namemethyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(C)(C)C)nn2C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5/c1-10(22)20-15(9-14(19-20)17(2,3)4)18-12-7-6-11(16(23)26-5)8-13(12)21(24)25/h6-9,18H,1-5H3
InChIKeyKVRAISPUNOMSOI-UHFFFAOYSA-N
XLogP3.28
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 4795953
methyl 4-((5-methyl-1H-pyrazol-3-yl)amino)-3-nitrobenzoate
CID 91058859
methyl 3-nitro-4-((5-phenyl-1H-pyrazol-3-yl)amino)benzoate
CID 91568181
methyl 4-(5-amino-3-phenyl-1H-pyrazol-1-yl)-3-nitrobenzoate
CID 91231880
methyl 4-(3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)propanamido)benzoate
CID 135885897
Ethane;methyl 4-[5-acetamido-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 153621060
Methyl 4-[5-acetamido-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 153621061
methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate
CID 54613638
[2-[[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 24569034
[2-[[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 24569037

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate (CID 123154186) is methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate is COC(=O)c1ccc(Nc2cc(C(C)(C)C)nn2C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate?
The InChIKey is KVRAISPUNOMSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-10(22)20-15(9-14(19-20)17(2,3)4)18-12-7-6-11(16(23)26-5)8-13(12)21(24)25/h6-9,18H,1-5H3.
What are the key properties of methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate?
methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate has a molecular weight of 360.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-acetyl-3-tert-butylpyrazol-5-yl)amino]-3-nitrobenzoate is sourced from PubChem (CID 123154186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).