methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate

C22H21N3O5 — CID 26694596

IUPACmethyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O5/c1-28-19-11-17(22(27)30-3)18(12-20(19)29-2)24-21(26)10-9-15-13-23-25(14-15)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,24,26)/b10-9+
InChIKeyVIAKDGRNNNIMNS-MDZDMXLPSA-N
MW407.43 g/mol
LogP3.33
Rot. Bonds7

About methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate

methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate (PubChem CID 26694596) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
PubChem CID26694596
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O5/c1-28-19-11-17(22(27)30-3)18(12-20(19)29-2)24-21(26)10-9-15-13-23-25(14-15)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,24,26)/b10-9+
InChIKeyVIAKDGRNNNIMNS-MDZDMXLPSA-N
XLogP3.33
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzamide
CID 98931509
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 71741197
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
CID 97359534
(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46615951
2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34759044
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
N-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)-4-methoxyphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 75896979
(E)-N-(3-methyl-4-pyridin-3-yloxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 60581339
(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 42891904

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate (CID 26694596) is methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is VIAKDGRNNNIMNS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-28-19-11-17(22(27)30-3)18(12-20(19)29-2)24-21(26)10-9-15-13-23-25(14-15)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,24,26)/b10-9+.
What are the key properties of methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate?
methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 407.43 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 26694596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).