tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C22H26N4O4 — CID 71476793

IUPACtert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCc1ccc(C(=O)Nc2nn(C(=O)C3CC3)c3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C22H26N4O4/c1-13-5-7-14(8-6-13)19(27)23-18-16-11-25(21(29)30-22(2,3)4)12-17(16)26(24-18)20(28)15-9-10-15/h5-8,15H,9-12H2,1-4H3,(H,23,24,27)
InChIKeyDCOVZPZXHBGMGA-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 71476793) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID71476793
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nametert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCc1ccc(C(=O)Nc2nn(C(=O)C3CC3)c3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C22H26N4O4/c1-13-5-7-14(8-6-13)19(27)23-18-16-11-25(21(29)30-22(2,3)4)12-17(16)26(24-18)20(28)15-9-10-15/h5-8,15H,9-12H2,1-4H3,(H,23,24,27)
InChIKeyDCOVZPZXHBGMGA-UHFFFAOYSA-N
XLogP3.74
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(4-fluorobenzoyl)amino]-1-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141417095
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
3-amino-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 133058260
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431129
1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 54767644
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
5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 141232147
tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 90426967
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
N-[1-acetyl-5-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 141308575
tert-butyl 3-hydroxyazepane-1-carboxylate;toluene
CID 156749659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 71476793) is tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is Cc1ccc(C(=O)Nc2nn(C(=O)C3CC3)c3c2CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is DCOVZPZXHBGMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-5-7-14(8-6-13)19(27)23-18-16-11-25(21(29)30-22(2,3)4)12-17(16)26(24-18)20(28)15-9-10-15/h5-8,15H,9-12H2,1-4H3,(H,23,24,27).
What are the key properties of tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 71476793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).