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

C16H19N3O2 — CID 788732

IUPACethyl (E)-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/b12-11+
InChIKeyBCKHDRMDNFJXGS-VAWYXSNFSA-N
MW285.35 g/mol
LogP3.06
Rot. Bonds5

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

ethyl (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate (PubChem CID 788732) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate
PubChem CID788732
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl (E)-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/b12-11+
InChIKeyBCKHDRMDNFJXGS-VAWYXSNFSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate (CID 788732) is ethyl (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-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 (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate?
The InChIKey is BCKHDRMDNFJXGS-VAWYXSNFSA-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/b12-11+.
What are the key properties of ethyl (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate?
ethyl (E)-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 (E)-3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate is sourced from PubChem (CID 788732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).