ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate

C17H27N3O2 — CID 145290231

IUPACethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate
SMILESC/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H27N3O2/c1-6-13(16(21)22-7-2)18-15-11-14(12-9-8-10-12)19-20(15)17(3,4)5/h6,11-12,18H,7-10H2,1-5H3/b13-6+
InChIKeyGXSHJYYANQDAGO-AWNIVKPZSA-N
MW305.42 g/mol
LogP3.78
Rot. Bonds5

About ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate

ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate (PubChem CID 145290231) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate
PubChem CID145290231
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nameethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate
SMILESC/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H27N3O2/c1-6-13(16(21)22-7-2)18-15-11-14(12-9-8-10-12)19-20(15)17(3,4)5/h6,11-12,18H,7-10H2,1-5H3/b13-6+
InChIKeyGXSHJYYANQDAGO-AWNIVKPZSA-N
XLogP3.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (Z)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
CID 126742116
4-O-ethyl 1-O-methyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
CID 126763902
Ethyl 3-[[1-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-2-ethoxy-2-oxoethylidene]amino]propanoate
CID 129024125
diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
CID 129031642
Diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]penta-2,3-dienedioate
CID 129033552
Ethyl 1-(tert-butyl)-3-cyclobutyl-4-hydroxy-1H-pyrazolo[3,4-b]pyridine-6-carboxylate
CID 137048880
Diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
CID 140814382
ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane
CID 145290230
diethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]pent-2-enedioate
CID 155030001
4-O-ethyl 1-O-methyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
CID 157608903
ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoate
CID 163622832
methyl 2-(5-amino-3-cyclobutyl-1H-pyrazol-1-yl)acetate
CID 121214101

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate (CID 145290231) is ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate is C/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate?
The InChIKey is GXSHJYYANQDAGO-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-6-13(16(21)22-7-2)18-15-11-14(12-9-8-10-12)19-20(15)17(3,4)5/h6,11-12,18H,7-10H2,1-5H3/b13-6+.
What are the key properties of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate?
ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate has a molecular weight of 305.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate is sourced from PubChem (CID 145290231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).