3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one

C22H21N5O4S — CID 166772726

IUPAC3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one
SMILESCn1ncc2ccc(S(=O)(=O)n3cc4c(n3)CN(C(=O)C(CO)c3ccccc3)C4)cc21
InChIInChI=1S/C22H21N5O4S/c1-25-21-9-18(8-7-16(21)10-23-25)32(30,31)27-12-17-11-26(13-20(17)24-27)22(29)19(14-28)15-5-3-2-4-6-15/h2-10,12,19,28H,11,13-14H2,1H3
InChIKeyPSBJCGVJFADNDH-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.63
Rot. Bonds5

About 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one

3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one (PubChem CID 166772726) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one
PubChem CID166772726
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one
SMILESCn1ncc2ccc(S(=O)(=O)n3cc4c(n3)CN(C(=O)C(CO)c3ccccc3)C4)cc21
InChIInChI=1S/C22H21N5O4S/c1-25-21-9-18(8-7-16(21)10-23-25)32(30,31)27-12-17-11-26(13-20(17)24-27)22(29)19(14-28)15-5-3-2-4-6-15/h2-10,12,19,28H,11,13-14H2,1H3
InChIKeyPSBJCGVJFADNDH-UHFFFAOYSA-N
XLogP1.63
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one?
The IUPAC name of 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one (CID 166772726) is 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one?
The canonical SMILES for 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one is Cn1ncc2ccc(S(=O)(=O)n3cc4c(n3)CN(C(=O)C(CO)c3ccccc3)C4)cc21.
What is the InChIKey of 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one?
The InChIKey is PSBJCGVJFADNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-25-21-9-18(8-7-16(21)10-23-25)32(30,31)27-12-17-11-26(13-20(17)24-27)22(29)19(14-28)15-5-3-2-4-6-15/h2-10,12,19,28H,11,13-14H2,1H3.
What are the key properties of 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one?
3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one has a molecular weight of 451.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 166772726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).