ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate

C16H20N4O3 — CID 119822684

IUPACethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(NC(=O)c2cccc(N)c2)cn1
InChIInChI=1S/C16H20N4O3/c1-4-23-15(22)16(2,3)20-10-13(9-18-20)19-14(21)11-6-5-7-12(17)8-11/h5-10H,4,17H2,1-3H3,(H,19,21)
InChIKeyATUKZFCFWNAGBG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate

ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate (PubChem CID 119822684) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate
PubChem CID119822684
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(NC(=O)c2cccc(N)c2)cn1
InChIInChI=1S/C16H20N4O3/c1-4-23-15(22)16(2,3)20-10-13(9-18-20)19-14(21)11-6-5-7-12(17)8-11/h5-10H,4,17H2,1-3H3,(H,19,21)
InChIKeyATUKZFCFWNAGBG-UHFFFAOYSA-N
XLogP2.02
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(5-amino-2-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate
CID 120639197
ethyl 2-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 119822675
ethyl 2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoate
CID 119345899
2-methyl-2-[4-[[3-(sulfamoylmethyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696781
2-methyl-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696478
ethyl 2-[4-[(1-aminocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 119345896
2-[4-[(3-ethoxy-4-propoxybenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697248
N-(1-tert-butylpyrazol-4-yl)-3-methoxy-4-methylbenzamide
CID 86860510
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
3-amino-N-(1H-pyrazol-4-yl)benzamide
CID 43539714
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304511
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate (CID 119822684) is ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)n1cc(NC(=O)c2cccc(N)c2)cn1.
What is the InChIKey of ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is ATUKZFCFWNAGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-23-15(22)16(2,3)20-10-13(9-18-20)19-14(21)11-6-5-7-12(17)8-11/h5-10H,4,17H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate?
ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 316.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-aminobenzoyl)amino]pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 119822684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).