methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate

C19H23N3O3 — CID 97462631

IUPACmethyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C\c2c(C)nn(C)c2C)cc(C)c1C
InChIInChI=1S/C19H23N3O3/c1-11-9-15(10-17(12(11)2)19(24)25-6)20-18(23)8-7-16-13(3)21-22(5)14(16)4/h7-10H,1-6H3,(H,20,23)/b8-7-
InChIKeyUBIIJVMJCVKODC-FPLPWBNLSA-N
MW341.41 g/mol
LogP3.09
Rot. Bonds4

About methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate

methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate (PubChem CID 97462631) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
PubChem CID97462631
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C\c2c(C)nn(C)c2C)cc(C)c1C
InChIInChI=1S/C19H23N3O3/c1-11-9-15(10-17(12(11)2)19(24)25-6)20-18(23)8-7-16-13(3)21-22(5)14(16)4/h7-10H,1-6H3,(H,20,23)/b8-7-
InChIKeyUBIIJVMJCVKODC-FPLPWBNLSA-N
XLogP3.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174
methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 75401720
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 51112475
(E)-N-(4-propan-2-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26288862
(E)-N-(4-phenoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26114809
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885
N-(2-fluoro-5-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 71904696
(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75402487
methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 43074346
N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31516122
(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75364868
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate (CID 97462631) is methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(NC(=O)/C=C\c2c(C)nn(C)c2C)cc(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is UBIIJVMJCVKODC-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11-9-15(10-17(12(11)2)19(24)25-6)20-18(23)8-7-16-13(3)21-22(5)14(16)4/h7-10H,1-6H3,(H,20,23)/b8-7-.
What are the key properties of methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 97462631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).