2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one

C21H19ClN4O4S — CID 166782767

IUPAC2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one
SMILESO=C(C(CO)c1ccccc1Cl)N1Cc2cn(Sc3cnc4c(c3)OCCO4)nc2C1
InChIInChI=1S/C21H19ClN4O4S/c22-17-4-2-1-3-15(17)16(12-27)21(28)25-9-13-10-26(24-18(13)11-25)31-14-7-19-20(23-8-14)30-6-5-29-19/h1-4,7-8,10,16,27H,5-6,9,11-12H2
InChIKeyWYFSUQAWLZRXKG-UHFFFAOYSA-N
MW458.93 g/mol
LogP2.88
Rot. Bonds5

About 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one

2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one (PubChem CID 166782767) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one
PubChem CID166782767
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one
SMILESO=C(C(CO)c1ccccc1Cl)N1Cc2cn(Sc3cnc4c(c3)OCCO4)nc2C1
InChIInChI=1S/C21H19ClN4O4S/c22-17-4-2-1-3-15(17)16(12-27)21(28)25-9-13-10-26(24-18(13)11-25)31-14-7-19-20(23-8-14)30-6-5-29-19/h1-4,7-8,10,16,27H,5-6,9,11-12H2
InChIKeyWYFSUQAWLZRXKG-UHFFFAOYSA-N
XLogP2.88
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one?
The IUPAC name of 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one (CID 166782767) is 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one is O=C(C(CO)c1ccccc1Cl)N1Cc2cn(Sc3cnc4c(c3)OCCO4)nc2C1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one?
The InChIKey is WYFSUQAWLZRXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c22-17-4-2-1-3-15(17)16(12-27)21(28)25-9-13-10-26(24-18(13)11-25)31-14-7-19-20(23-8-14)30-6-5-29-19/h1-4,7-8,10,16,27H,5-6,9,11-12H2.
What are the key properties of 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one?
2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one has a molecular weight of 458.93 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 166782767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).