1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol

C17H15F3N2O4 — CID 171780646

IUPAC1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c3c2CC(O)C32OC=CO2)cc1
InChIInChI=1S/C17H15F3N2O4/c1-24-11-4-2-10(3-5-11)9-22-12-8-13(23)16(25-6-7-26-16)14(12)15(21-22)17(18,19)20/h2-7,13,23H,8-9H2,1H3
InChIKeyLJUNUQHMIJPTHO-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.55
Rot. Bonds3

About 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol

1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol (PubChem CID 171780646) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol.

Molecular Properties

Compound Name1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol
PubChem CID171780646
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c3c2CC(O)C32OC=CO2)cc1
InChIInChI=1S/C17H15F3N2O4/c1-24-11-4-2-10(3-5-11)9-22-12-8-13(23)16(25-6-7-26-16)14(12)15(21-22)17(18,19)20/h2-7,13,23H,8-9H2,1H3
InChIKeyLJUNUQHMIJPTHO-UHFFFAOYSA-N
XLogP2.55
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2'-fluoro-7'-[(4-methoxyphenyl)methyl]-9'-(trifluoromethyl)spiro[1,3-dithiolane-2,5'-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene]
CID 86719887
(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 139533047
1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-hydrazinylideneethanone
CID 148603618
2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine
CID 155337172
7-bromo-4-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 171618927
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate
CID 170619532
2-fluoro-7-[(4-methoxyphenyl)methyl]-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 90162738
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
1-benzyl-4-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 68654467

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol?
The IUPAC name of 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol (CID 171780646) is 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol.
What is the SMILES notation for 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol?
The canonical SMILES for 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol is COc1ccc(Cn2nc(C(F)(F)F)c3c2CC(O)C32OC=CO2)cc1.
What is the InChIKey of 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol?
The InChIKey is LJUNUQHMIJPTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-24-11-4-2-10(3-5-11)9-22-12-8-13(23)16(25-6-7-26-16)14(12)15(21-22)17(18,19)20/h2-7,13,23H,8-9H2,1H3.
What are the key properties of 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol?
1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol has a molecular weight of 368.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methoxyphenyl)methyl]-3'-(trifluoromethyl)spiro[1,3-dioxole-2,4'-5,6-dihydrocyclopenta[c]pyrazole]-5'-ol is sourced from PubChem (CID 171780646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).