5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

C21H29N5O4 — CID 58015647

IUPAC5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCCOC(=O)n1nc2c(c1N)CN(C(=O)O[C@H](CN(C)C)c1ccccc1)C2(C)C
InChIInChI=1S/C21H29N5O4/c1-6-29-20(28)26-18(22)15-12-25(21(2,3)17(15)23-26)19(27)30-16(13-24(4)5)14-10-8-7-9-11-14/h7-11,16H,6,12-13,22H2,1-5H3/t16-/m1/s1
InChIKeyGQYYBIFGRJJNQW-MRXNPFEDSA-N
MW415.49 g/mol
LogP2.96
Rot. Bonds5

About 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (PubChem CID 58015647) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
PubChem CID58015647
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCCOC(=O)n1nc2c(c1N)CN(C(=O)O[C@H](CN(C)C)c1ccccc1)C2(C)C
InChIInChI=1S/C21H29N5O4/c1-6-29-20(28)26-18(22)15-12-25(21(2,3)17(15)23-26)19(27)30-16(13-24(4)5)14-10-8-7-9-11-14/h7-11,16H,6,12-13,22H2,1-5H3/t16-/m1/s1
InChIKeyGQYYBIFGRJJNQW-MRXNPFEDSA-N
XLogP2.96
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941798
[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941801
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 157137836
[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane
CID 87536142
[2-(dimethylamino)-1-phenylethyl] 2-hydroxy-2,2-diphenylacetate
CID 24834806
[(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate
CID 141176426
ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 140817128
[2-(dimethylamino)-1-phenylethyl] 2-phenoxypropanoate;hydrochloride
CID 3065816
[2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158591131
[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015627
ethyl 2-[1-(dimethylamino)propan-2-yl-ethylamino]-2-phenylacetate
CID 106677155
ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 140882986

Frequently Asked Questions

What is the IUPAC name of 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The IUPAC name of 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (CID 58015647) is 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The canonical SMILES for 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is CCOC(=O)n1nc2c(c1N)CN(C(=O)O[C@H](CN(C)C)c1ccccc1)C2(C)C.
What is the InChIKey of 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The InChIKey is GQYYBIFGRJJNQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-6-29-20(28)26-18(22)15-12-25(21(2,3)17(15)23-26)19(27)30-16(13-24(4)5)14-10-8-7-9-11-14/h7-11,16H,6,12-13,22H2,1-5H3/t16-/m1/s1.
What are the key properties of 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is sourced from PubChem (CID 58015647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).