tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C14H17ClN4O4S2 — CID 164872076

IUPACtert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCc1nc(Cl)sc1S(=O)(=O)n1cc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H17ClN4O4S2/c1-8-11(24-12(15)16-8)25(21,22)19-6-9-5-18(7-10(9)17-19)13(20)23-14(2,3)4/h6H,5,7H2,1-4H3
InChIKeyIUYLTDPTBLLQJB-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 164872076) has the molecular formula C14H17ClN4O4S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID164872076
Molecular FormulaC14H17ClN4O4S2
Molecular Weight404.90 g/mol
Exact Mass404.04
IUPAC Nametert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCc1nc(Cl)sc1S(=O)(=O)n1cc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H17ClN4O4S2/c1-8-11(24-12(15)16-8)25(21,22)19-6-9-5-18(7-10(9)17-19)13(20)23-14(2,3)4/h6H,5,7H2,1-4H3
InChIKeyIUYLTDPTBLLQJB-UHFFFAOYSA-N
XLogP2.79
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875886
tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872327
tert-butyl 2-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872233
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
CID 68659021
tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 171470149
tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875796
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-furo[2,3-b]pyridin-5-ylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875628
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 178142089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 164872076) is tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is Cc1nc(Cl)sc1S(=O)(=O)n1cc2c(n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is IUYLTDPTBLLQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4S2/c1-8-11(24-12(15)16-8)25(21,22)19-6-9-5-18(7-10(9)17-19)13(20)23-14(2,3)4/h6H,5,7H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 404.90 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 164872076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).