ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate

C16H17N3O3 — CID 1223826

IUPACethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2cnn(C)c2)cc1
InChIInChI=1S/C16H17N3O3/c1-3-22-16(21)13-5-7-14(8-6-13)18-15(20)9-4-12-10-17-19(2)11-12/h4-11H,3H2,1-2H3,(H,18,20)
InChIKeyUYIUPVBFEOWINW-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.25
Rot. Bonds5

About ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate

ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate (PubChem CID 1223826) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
PubChem CID1223826
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2cnn(C)c2)cc1
InChIInChI=1S/C16H17N3O3/c1-3-22-16(21)13-5-7-14(8-6-13)18-15(20)9-4-12-10-17-19(2)11-12/h4-11H,3H2,1-2H3,(H,18,20)
InChIKeyUYIUPVBFEOWINW-UHFFFAOYSA-N
XLogP2.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.25
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

4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
ethyl 4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 29204718
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 24659629
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
ethyl 2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 844242
ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
CID 112746820
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120917265

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate (CID 1223826) is ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C=Cc2cnn(C)c2)cc1.
What is the InChIKey of ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate?
The InChIKey is UYIUPVBFEOWINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-22-16(21)13-5-7-14(8-6-13)18-15(20)9-4-12-10-17-19(2)11-12/h4-11H,3H2,1-2H3,(H,18,20).
What are the key properties of ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate?
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 1223826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).