ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C18H22Cl2N4O3 — CID 147282203

IUPACethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(OC)c2ccc(Cl)c(Cl)c2)c2c1C(C)(C)NC2
InChIInChI=1S/C18H22Cl2N4O3/c1-5-27-17(25)24-14-11(9-21-18(14,2)3)15(23-24)22-16(26-4)10-6-7-12(19)13(20)8-10/h6-8,16,21H,5,9H2,1-4H3,(H,22,23)
InChIKeyCSNLJTCMFKHRDM-UHFFFAOYSA-N
MW413.31 g/mol
LogP4.29
Rot. Bonds5

About ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 147282203) has the molecular formula C18H22Cl2N4O3 and a molecular weight of 413.31 g/mol. Its IUPAC name is ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID147282203
Molecular FormulaC18H22Cl2N4O3
Molecular Weight413.31 g/mol
Exact Mass412.11
IUPAC Nameethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(OC)c2ccc(Cl)c(Cl)c2)c2c1C(C)(C)NC2
InChIInChI=1S/C18H22Cl2N4O3/c1-5-27-17(25)24-14-11(9-21-18(14,2)3)15(23-24)22-16(26-4)10-6-7-12(19)13(20)8-10/h6-8,16,21H,5,9H2,1-4H3,(H,22,23)
InChIKeyCSNLJTCMFKHRDM-UHFFFAOYSA-N
XLogP4.29
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67008246
ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 59333953
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
ethyl 5,6,6-trimethyl-3-(pyridine-2-carbonylamino)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 70850542
5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 155781626
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
ethyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931323
ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 147282203) is ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(OC)c2ccc(Cl)c(Cl)c2)c2c1C(C)(C)NC2.
What is the InChIKey of ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is CSNLJTCMFKHRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O3/c1-5-27-17(25)24-14-11(9-21-18(14,2)3)15(23-24)22-16(26-4)10-6-7-12(19)13(20)8-10/h6-8,16,21H,5,9H2,1-4H3,(H,22,23).
What are the key properties of ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 413.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 147282203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).