methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate

C15H15N3O3 — CID 29112038

IUPACmethyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2cnn(C)c2)c1
InChIInChI=1S/C15H15N3O3/c1-18-10-11(9-16-18)6-7-14(19)17-13-5-3-4-12(8-13)15(20)21-2/h3-10H,1-2H3,(H,17,19)/b7-6+
InChIKeyZLCRKCIYNHIGSV-VOTSOKGWSA-N
MW285.30 g/mol
LogP1.86
Rot. Bonds4

About methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate

methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate (PubChem CID 29112038) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
PubChem CID29112038
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2cnn(C)c2)c1
InChIInChI=1S/C15H15N3O3/c1-18-10-11(9-16-18)6-7-14(19)17-13-5-3-4-12(8-13)15(20)21-2/h3-10H,1-2H3,(H,17,19)/b7-6+
InChIKeyZLCRKCIYNHIGSV-VOTSOKGWSA-N
XLogP1.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.86
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

(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate
CID 54342998
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 26240448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate (CID 29112038) is methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C=C/c2cnn(C)c2)c1.
What is the InChIKey of methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is ZLCRKCIYNHIGSV-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-18-10-11(9-16-18)6-7-14(19)17-13-5-3-4-12(8-13)15(20)21-2/h3-10H,1-2H3,(H,17,19)/b7-6+.
What are the key properties of methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 285.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 29112038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).