ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate

C16H19N3O2 — CID 70394620

IUPACethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1cnn(-c2ccccc2)c1C
InChIInChI=1S/C16H19N3O2/c1-4-21-16(20)10-12(2)18-15-11-17-19(13(15)3)14-8-6-5-7-9-14/h5-11,18H,4H2,1-3H3/b12-10-
InChIKeyHPBIMRGHQMAVSQ-BENRWUELSA-N
MW285.35 g/mol
LogP3.06
Rot. Bonds5

About ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate

ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate (PubChem CID 70394620) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate
PubChem CID70394620
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1cnn(-c2ccccc2)c1C
InChIInChI=1S/C16H19N3O2/c1-4-21-16(20)10-12(2)18-15-11-17-19(13(15)3)14-8-6-5-7-9-14/h5-11,18H,4H2,1-3H3/b12-10-
InChIKeyHPBIMRGHQMAVSQ-BENRWUELSA-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'}

Analyze ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(5-methyl-2-phenylpyrazol-3-yl)amino]but-2-enoate
CID 2888865
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
N-(5-methyl-1-phenylpyrazol-4-yl)pyridine-4-carboxamide
CID 11242907
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate
CID 173455494
1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 178184437
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
CID 6119204
ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
CID 161129346
ethyl 2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetate
CID 15152626
ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate
CID 70394481
1-[(5-methyl-1-phenylpyrazol-4-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122087339

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate (CID 70394620) is ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate is CCOC(=O)/C=C(/C)Nc1cnn(-c2ccccc2)c1C.
What is the InChIKey of ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate?
The InChIKey is HPBIMRGHQMAVSQ-BENRWUELSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-21-16(20)10-12(2)18-15-11-17-19(13(15)3)14-8-6-5-7-9-14/h5-11,18H,4H2,1-3H3/b12-10-.
What are the key properties of ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate?
ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-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 (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate is sourced from PubChem (CID 70394620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).