benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

C20H22F3N3O2S — CID 164872042

IUPACbenzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
SMILESC=C/C(Sn1cc2c(n1)CN(C(=O)CCO)C2)=C(\C)C(F)(F)F.c1ccccc1
InChIInChI=1S/C14H16F3N3O2S.C6H6/c1-3-12(9(2)14(15,16)17)23-20-7-10-6-19(8-11(10)18-20)13(22)4-5-21;1-2-4-6-5-3-1/h3,7,21H,1,4-6,8H2,2H3;1-6H/b12-9-;
InChIKeyHNPLVADDADDNPG-MWMYENNMSA-N
MW425.48 g/mol
LogP4.31
Rot. Bonds5

About benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one (PubChem CID 164872042) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one.

Molecular Properties

Compound Namebenzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
PubChem CID164872042
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Namebenzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
SMILESC=C/C(Sn1cc2c(n1)CN(C(=O)CCO)C2)=C(\C)C(F)(F)F.c1ccccc1
InChIInChI=1S/C14H16F3N3O2S.C6H6/c1-3-12(9(2)14(15,16)17)23-20-7-10-6-19(8-11(10)18-20)13(22)4-5-21;1-2-4-6-5-3-1/h3,7,21H,1,4-6,8H2,2H3;1-6H/b12-9-;
InChIKeyHNPLVADDADDNPG-MWMYENNMSA-N
XLogP4.31
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one with MolForge

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Related Compounds

ethylbenzene;3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
CID 164872190
chlorobenzene;1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 156875898
1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 164872116
3-hydroxy-1-(2-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 129100147
2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
CID 175331186
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-phenylpropan-1-one
CID 121190856
(2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
CID 164872214
2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119576
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
CID 142480222
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
2-(2-chlorophenyl)-1-[2-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxypropan-1-one
CID 164872073

Frequently Asked Questions

What is the IUPAC name of benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The IUPAC name of benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one (CID 164872042) is benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one.
What is the SMILES notation for benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The canonical SMILES for benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one is C=C/C(Sn1cc2c(n1)CN(C(=O)CCO)C2)=C(\C)C(F)(F)F.c1ccccc1.
What is the InChIKey of benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
The InChIKey is HNPLVADDADDNPG-MWMYENNMSA-N. The full InChI is InChI=1S/C14H16F3N3O2S.C6H6/c1-3-12(9(2)14(15,16)17)23-20-7-10-6-19(8-11(10)18-20)13(22)4-5-21;1-2-4-6-5-3-1/h3,7,21H,1,4-6,8H2,2H3;1-6H/b12-9-;.
What are the key properties of benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?
benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one has a molecular weight of 425.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-hydroxy-1-[2-[(3Z)-5,5,5-trifluoro-4-methylpenta-1,3-dien-3-yl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one is sourced from PubChem (CID 164872042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).