ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate

C17H22N4O3 — CID 120639197

IUPACethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(NC(=O)c2cc(N)ccc2C)cn1
InChIInChI=1S/C17H22N4O3/c1-5-24-16(23)17(3,4)21-10-13(9-19-21)20-15(22)14-8-12(18)7-6-11(14)2/h6-10H,5,18H2,1-4H3,(H,20,22)
InChIKeyDXULXLSNJBRTLH-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.32
Rot. Bonds5

About ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate

ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate (PubChem CID 120639197) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate
PubChem CID120639197
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(NC(=O)c2cc(N)ccc2C)cn1
InChIInChI=1S/C17H22N4O3/c1-5-24-16(23)17(3,4)21-10-13(9-19-21)20-15(22)14-8-12(18)7-6-11(14)2/h6-10H,5,18H2,1-4H3,(H,20,22)
InChIKeyDXULXLSNJBRTLH-UHFFFAOYSA-N
XLogP2.32
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate (CID 120639197) is ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)n1cc(NC(=O)c2cc(N)ccc2C)cn1.
What is the InChIKey of ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is DXULXLSNJBRTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-5-24-16(23)17(3,4)21-10-13(9-19-21)20-15(22)14-8-12(18)7-6-11(14)2/h6-10H,5,18H2,1-4H3,(H,20,22).
What are the key properties of ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate?
ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 330.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 120639197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).