tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C17H21N3O3S — CID 156875796

IUPACtert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCOc1ccc(Sn2cc3c(n2)CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(21)19-9-12-10-20(18-15(12)11-19)24-14-7-5-13(22-4)6-8-14/h5-8,10H,9,11H2,1-4H3
InChIKeySXRXIVKQTOBDOX-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 156875796) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID156875796
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nametert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCOc1ccc(Sn2cc3c(n2)CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(21)19-9-12-10-20(18-15(12)11-19)24-14-7-5-13(22-4)6-8-14/h5-8,10H,9,11H2,1-4H3
InChIKeySXRXIVKQTOBDOX-UHFFFAOYSA-N
XLogP3.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(difluoromethoxy)phenyl]sulfanyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 156875624
2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 156875780
Tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875802
Tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875882
N-[(2R,3Z)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-(1-fluoroethenyl)-1-oxohexa-3,5-dien-2-yl]formamide
CID 156875905
1-[2-[4-(Difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
CID 156875936
1-[2-[4-(Difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 166782739
1-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]azetidin-2-one
CID 166782751
1-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]azetidin-2-one
CID 166782752
1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one
CID 166782753
N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
CID 166782782
N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
CID 166782783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 156875796) is tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is COc1ccc(Sn2cc3c(n2)CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is SXRXIVKQTOBDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)23-16(21)19-9-12-10-20(18-15(12)11-19)24-14-7-5-13(22-4)6-8-14/h5-8,10H,9,11H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 156875796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).