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

C16H13Cl2N3O3 — CID 66917828

IUPAC(E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid
SMILESCN1C(=O)c2n[nH]c(Cc3ccc(Cl)cc3Cl)c2C1/C=C/C(=O)O
InChIInChI=1S/C16H13Cl2N3O3/c1-21-12(4-5-13(22)23)14-11(19-20-15(14)16(21)24)6-8-2-3-9(17)7-10(8)18/h2-5,7,12H,6H2,1H3,(H,19,20)(H,22,23)/b5-4+
InChIKeyARSWMTDRLIJSFA-SNAWJCMRSA-N
MW366.20 g/mol
LogP3.07
Rot. Bonds4

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

(E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 66917828) has the molecular formula C16H13Cl2N3O3 and a molecular weight of 366.20 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid
PubChem CID66917828
Molecular FormulaC16H13Cl2N3O3
Molecular Weight366.20 g/mol
Exact Mass365.03
IUPAC Name(E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid
SMILESCN1C(=O)c2n[nH]c(Cc3ccc(Cl)cc3Cl)c2C1/C=C/C(=O)O
InChIInChI=1S/C16H13Cl2N3O3/c1-21-12(4-5-13(22)23)14-11(19-20-15(14)16(21)24)6-8-2-3-9(17)7-10(8)18/h2-5,7,12H,6H2,1H3,(H,19,20)(H,22,23)/b5-4+
InChIKeyARSWMTDRLIJSFA-SNAWJCMRSA-N
XLogP3.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid
CID 11617163
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid
CID 82093437
3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid
CID 90904239
5-[1-[2-(2,4-dichlorophenyl)acetyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 132971968
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586741
4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 50982347
3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid
CID 22387851
2-(2,4-dichlorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)acetamide
CID 47423250
4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50952916
4-amino-2-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-5-carboxylic acid
CID 116647394

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid (CID 66917828) is (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid is CN1C(=O)c2n[nH]c(Cc3ccc(Cl)cc3Cl)c2C1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is ARSWMTDRLIJSFA-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3/c1-21-12(4-5-13(22)23)14-11(19-20-15(14)16(21)24)6-8-2-3-9(17)7-10(8)18/h2-5,7,12H,6H2,1H3,(H,19,20)(H,22,23)/b5-4+.
What are the key properties of (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 366.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66917828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).