4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H20ClN3O3 — CID 666946

IUPAC4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CC1CCCO1
InChIInChI=1S/C22H20ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-3,5-6,8-9,11,15,21,27H,4,7,10,12H2,(H,24,25)
InChIKeyLJTITOJDLYCUGS-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.16
Rot. Bonds4

About 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 666946) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID666946
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CC1CCCO1
InChIInChI=1S/C22H20ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-3,5-6,8-9,11,15,21,27H,4,7,10,12H2,(H,24,25)
InChIKeyLJTITOJDLYCUGS-UHFFFAOYSA-N
XLogP4.16
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 665962
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666534
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666852
4-(4-fluorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666973
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
4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-[3-(propan-2-yloxy)propyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458528
3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(2-phenylethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458530
3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135657186
3-(2-hydroxyphenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 136264147
4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
CID 4204370
3-(2-Hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 170943291
(4s)-4-(4-Hydroxyphenyl)-3-Phenyl-4,5-Dihydropyrrolo[3,4-C]pyrazol-6(1h)-One
CID 92142115

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 666946) is 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CC1CCCO1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is LJTITOJDLYCUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-3,5-6,8-9,11,15,21,27H,4,7,10,12H2,(H,24,25).
What are the key properties of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 409.87 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 666946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).