ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate

C16H19N3O2 — CID 2888865

IUPACethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C16H19N3O2/c1-4-21-16(20)11-12(2)17-15-10-13(3)18-19(15)14-8-6-5-7-9-14/h5-11,17H,4H2,1-3H3
InChIKeyBCKHDRMDNFJXGS-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.06
Rot. Bonds5

About ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate

ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate (PubChem CID 2888865) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate
PubChem CID2888865
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C16H19N3O2/c1-4-21-16(20)11-12(2)17-15-10-13(3)18-19(15)14-8-6-5-7-9-14/h5-11,17H,4H2,1-3H3
InChIKeyBCKHDRMDNFJXGS-UHFFFAOYSA-N
XLogP3.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.06
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

ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate
CID 70394620
diethyl-[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl]azanium
CID 6932117
ethyl 2-[2-methoxyethyl-[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl]amino]acetate
CID 47082260
1-[(2S)-2-hydroxypropyl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 95133488
2-[methyl-[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl]amino]acetamide
CID 56814566
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8893423
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
(5-methyl-2-phenylpyrazol-3-yl)hydrazine
CID 55279869
3,5-dimethoxy-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 2359886
2-methoxy-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 12735786
3-chloro-6-ethoxy-N-(5-methyl-2-phenylpyrazol-3-yl)pyridine-2-carboxamide
CID 167792754
1-[(2-fluorophenyl)methyl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 71084765

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate?
The IUPAC name of ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate (CID 2888865) is ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate?
The canonical SMILES for ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate is CCOC(=O)C=C(C)Nc1cc(C)nn1-c1ccccc1.
What is the InChIKey of ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate?
The InChIKey is BCKHDRMDNFJXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-21-16(20)11-12(2)17-15-10-13(3)18-19(15)14-8-6-5-7-9-14/h5-11,17H,4H2,1-3H3.
What are the key properties of ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate?
ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate has a molecular weight of 285.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate is sourced from PubChem (CID 2888865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).