ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate

C12H19N3O2 — CID 140802765

IUPACethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate
SMILESCCOC(=O)C=C(N)C(C)(C)c1ccn(C)n1
InChIInChI=1S/C12H19N3O2/c1-5-17-11(16)8-9(13)12(2,3)10-6-7-15(4)14-10/h6-8H,5,13H2,1-4H3
InChIKeyWMNOLOMGSDHERX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.10
Rot. Bonds4

About ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate

ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate (PubChem CID 140802765) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate
PubChem CID140802765
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate
SMILESCCOC(=O)C=C(N)C(C)(C)c1ccn(C)n1
InChIInChI=1S/C12H19N3O2/c1-5-17-11(16)8-9(13)12(2,3)10-6-7-15(4)14-10/h6-8H,5,13H2,1-4H3
InChIKeyWMNOLOMGSDHERX-UHFFFAOYSA-N
XLogP1.10
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.10
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 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate
CID 103972610
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
2-hydroxy-2-(1-methylpyrazol-3-yl)propanal
CID 103130216
ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
ethyl 2-[(1-methylpyrazol-3-yl)amino]acetate
CID 79778560
ethyl 2-[[(1-methylpyrazol-3-yl)amino]methyl]prop-2-enoate
CID 103256828
3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid
CID 118871823
3,3-dimethyl-2-(1-methylpyrazol-3-yl)butan-2-ol
CID 103130270
ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate
CID 155456628
ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate
CID 15564125
ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate
CID 103119226
1-methoxy-2-(1-methylpyrazol-3-yl)butan-2-ol
CID 103130179

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate?
The IUPAC name of ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate (CID 140802765) is ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate.
What is the SMILES notation for ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate?
The canonical SMILES for ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate is CCOC(=O)C=C(N)C(C)(C)c1ccn(C)n1.
What is the InChIKey of ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate?
The InChIKey is WMNOLOMGSDHERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-17-11(16)8-9(13)12(2,3)10-6-7-15(4)14-10/h6-8H,5,13H2,1-4H3.
What are the key properties of ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate?
ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate is sourced from PubChem (CID 140802765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).