3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H22F3N3O3 — CID 170943291

IUPAC3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(O)c(-c2n[nH]c3c2C(c2ccc(C(F)(F)F)cc2)N(C2CCOCC2)C3=O)c1
InChIInChI=1S/C24H22F3N3O3/c1-13-2-7-18(31)17(12-13)20-19-21(29-28-20)23(32)30(16-8-10-33-11-9-16)22(19)14-3-5-15(6-4-14)24(25,26)27/h2-7,12,16,22,31H,8-11H2,1H3,(H,28,29)
InChIKeyNLNJUYHGBAJDBQ-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.83
Rot. Bonds3

About 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 170943291) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID170943291
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(O)c(-c2n[nH]c3c2C(c2ccc(C(F)(F)F)cc2)N(C2CCOCC2)C3=O)c1
InChIInChI=1S/C24H22F3N3O3/c1-13-2-7-18(31)17(12-13)20-19-21(29-28-20)23(32)30(16-8-10-33-11-9-16)22(19)14-3-5-15(6-4-14)24(25,26)27/h2-7,12,16,22,31H,8-11H2,1H3,(H,28,29)
InChIKeyNLNJUYHGBAJDBQ-UHFFFAOYSA-N
XLogP4.83
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 665984
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666157
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666534
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666598
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666852
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666946
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666953
N-benzyl-5-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-3-carboxamide
CID 1845769
(5E)-N-benzyl-5-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1858274
3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 4860002
4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 4885650
4-[4-(benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-[3-(propan-2-yloxy)propyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458527

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 170943291) is 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(O)c(-c2n[nH]c3c2C(c2ccc(C(F)(F)F)cc2)N(C2CCOCC2)C3=O)c1.
What is the InChIKey of 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NLNJUYHGBAJDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-13-2-7-18(31)17(12-13)20-19-21(29-28-20)23(32)30(16-8-10-33-11-9-16)22(19)14-3-5-15(6-4-14)24(25,26)27/h2-7,12,16,22,31H,8-11H2,1H3,(H,28,29).
What are the key properties of 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 457.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 170943291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).