3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H19ClN4O3 — CID 666752

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl
InChIInChI=1S/C24H19ClN4O3/c1-13-8-19(31)17(10-18(13)25)21-20-22(28-27-21)24(32)29(12-14-4-3-7-26-11-14)23(20)15-5-2-6-16(30)9-15/h2-11,23,30-31H,12H2,1H3,(H,27,28)
InChIKeyJINUOYVBKLCCIQ-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.59
Rot. Bonds4

About 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 666752) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID666752
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl
InChIInChI=1S/C24H19ClN4O3/c1-13-8-19(31)17(10-18(13)25)21-20-22(28-27-21)24(32)29(12-14-4-3-7-26-11-14)23(20)15-5-2-6-16(30)9-15/h2-11,23,30-31H,12H2,1H3,(H,27,28)
InChIKeyJINUOYVBKLCCIQ-UHFFFAOYSA-N
XLogP4.59
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-N-(3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 1969650
(3E)-3-(3-chloro-4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-4-(3,4-dimethoxyphenyl)-5-(pyridin-3-ylmethyl)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
CID 666763
3-(5-Chloro-2-hydroxy-4-methyl-phenyl)-4-(3-methoxy-phenyl)-5-pyridin-3-ylmethyl-4,5-dihydro-1H-pyrro lo[3,4-c]pyrazol-6-one
CID 4885943
Methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 135546773
4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546776
4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546777
3-(2-hydroxyphenyl)-4-[4-(methylsulfanyl)phenyl]-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546790
4-(4-Ethylphenyl)-3-(2-hydroxy-5-methylphenyl)-5-[(pyridin-3-YL)methyl]-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-6-one
CID 135546748
3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546768
3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546775
3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666075
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666535

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 666752) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JINUOYVBKLCCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c1-13-8-19(31)17(10-18(13)25)21-20-22(28-27-21)24(32)29(12-14-4-3-7-26-11-14)23(20)15-5-2-6-16(30)9-15/h2-11,23,30-31H,12H2,1H3,(H,27,28).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 446.89 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 666752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).