ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate

C18H17Cl2N3O3 — CID 66918257

IUPACethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1c2c(n[nH]c2Cc2ccc(Cl)cc2Cl)C(=O)N1C
InChIInChI=1S/C18H17Cl2N3O3/c1-3-26-15(24)7-6-14-16-13(21-22-17(16)18(25)23(14)2)8-10-4-5-11(19)9-12(10)20/h4-7,9,14H,3,8H2,1-2H3,(H,21,22)/b7-6+
InChIKeyZVZLWESKAHEETP-VOTSOKGWSA-N
MW394.26 g/mol
LogP3.55
Rot. Bonds5

About ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate (PubChem CID 66918257) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate
PubChem CID66918257
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Nameethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1c2c(n[nH]c2Cc2ccc(Cl)cc2Cl)C(=O)N1C
InChIInChI=1S/C18H17Cl2N3O3/c1-3-26-15(24)7-6-14-16-13(21-22-17(16)18(25)23(14)2)8-10-4-5-11(19)9-12(10)20/h4-7,9,14H,3,8H2,1-2H3,(H,21,22)/b7-6+
InChIKeyZVZLWESKAHEETP-VOTSOKGWSA-N
XLogP3.55
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate (CID 66918257) is ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/C1c2c(n[nH]c2Cc2ccc(Cl)cc2Cl)C(=O)N1C.
What is the InChIKey of ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate?
The InChIKey is ZVZLWESKAHEETP-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-3-26-15(24)7-6-14-16-13(21-22-17(16)18(25)23(14)2)8-10-4-5-11(19)9-12(10)20/h4-7,9,14H,3,8H2,1-2H3,(H,21,22)/b7-6+.
What are the key properties of ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate has a molecular weight of 394.26 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 66918257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).