methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate

C20H23N3O5 — CID 146076912

IUPACmethyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H23N3O5/c1-23-13-15(20(25)21-9-4-3-6-18(24)26-2)19(22-23)14-7-8-16-17(12-14)28-11-5-10-27-16/h3,6-8,12-13H,4-5,9-11H2,1-2H3,(H,21,25)/b6-3+
InChIKeyNGHAWUSPURZOFI-ZZXKWVIFSA-N
MW385.42 g/mol
LogP2.10
Rot. Bonds6

About methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate

methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate (PubChem CID 146076912) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate
PubChem CID146076912
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namemethyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H23N3O5/c1-23-13-15(20(25)21-9-4-3-6-18(24)26-2)19(22-23)14-7-8-16-17(12-14)28-11-5-10-27-16/h3,6-8,12-13H,4-5,9-11H2,1-2H3,(H,21,25)/b6-3+
InChIKeyNGHAWUSPURZOFI-ZZXKWVIFSA-N
XLogP2.10
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 36749666
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide
CID 31789974
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
CID 30377887
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
CID 71911696
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 46527258
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31180290
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 46653896
(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
CID 42932150

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate (CID 146076912) is methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate?
The InChIKey is NGHAWUSPURZOFI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-23-13-15(20(25)21-9-4-3-6-18(24)26-2)19(22-23)14-7-8-16-17(12-14)28-11-5-10-27-16/h3,6-8,12-13H,4-5,9-11H2,1-2H3,(H,21,25)/b6-3+.
What are the key properties of methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate?
methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate is sourced from PubChem (CID 146076912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).