[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C22H31N5O3 — CID 58015627

IUPAC[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)[C@@H](CN(C)C)OC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C
InChIInChI=1S/C22H31N5O3/c1-14(2)17(13-26(5)6)30-21(29)27-12-16-18(22(27,3)4)24-25-19(16)23-20(28)15-10-8-7-9-11-15/h7-11,14,17H,12-13H2,1-6H3,(H2,23,24,25,28)/t17-/m1/s1
InChIKeyIWBGWHLFRAGWSU-QGZVFWFLSA-N
MW413.52 g/mol
LogP3.44
Rot. Bonds6

About [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 58015627) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID58015627
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)[C@@H](CN(C)C)OC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C
InChIInChI=1S/C22H31N5O3/c1-14(2)17(13-26(5)6)30-21(29)27-12-16-18(22(27,3)4)24-25-19(16)23-20(28)15-10-8-7-9-11-15/h7-11,14,17H,12-13H2,1-6H3,(H2,23,24,25,28)/t17-/m1/s1
InChIKeyIWBGWHLFRAGWSU-QGZVFWFLSA-N
XLogP3.44
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747
[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015604
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(propanoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 177379228
[2-(dimethylamino)-1-(2-fluorocyclohepta-1,4,6-trien-1-yl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 143492441
[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] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941798
3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015722
N-[(1S)-2-amino-1-phenylethyl]-3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015616
N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide
CID 58015675
[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
(1-methyl-3-phenylpyrrolidin-3-yl) 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941820
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide
CID 140963667

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 58015627) is [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)[C@@H](CN(C)C)OC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C.
What is the InChIKey of [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is IWBGWHLFRAGWSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14(2)17(13-26(5)6)30-21(29)27-12-16-18(22(27,3)4)24-25-19(16)23-20(28)15-10-8-7-9-11-15/h7-11,14,17H,12-13H2,1-6H3,(H2,23,24,25,28)/t17-/m1/s1.
What are the key properties of [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 58015627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).