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

C24H17Cl3N4O2 — CID 4893320

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2C(c2ccc(Cl)c(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl
InChIInChI=1S/C24H17Cl3N4O2/c1-12-7-19(32)15(9-17(12)26)21-20-22(30-29-21)24(33)31(11-13-3-2-6-28-10-13)23(20)14-4-5-16(25)18(27)8-14/h2-10,23,32H,11H2,1H3,(H,29,30)
InChIKeyZLWHIPJSPSPVKJ-UHFFFAOYSA-N
MW499.79 g/mol
LogP6.19
Rot. Bonds4

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4893320) has the molecular formula C24H17Cl3N4O2 and a molecular weight of 499.79 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4893320
Molecular FormulaC24H17Cl3N4O2
Molecular Weight499.79 g/mol
Exact Mass498.04
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2C(c2ccc(Cl)c(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl
InChIInChI=1S/C24H17Cl3N4O2/c1-12-7-19(32)15(9-17(12)26)21-20-22(30-29-21)24(33)31(11-13-3-2-6-28-10-13)23(20)14-4-5-16(25)18(27)8-14/h2-10,23,32H,11H2,1H3,(H,29,30)
InChIKeyZLWHIPJSPSPVKJ-UHFFFAOYSA-N
XLogP6.19
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2026967
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587384
5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587078
5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587061
(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888267
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587126
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587268
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587208
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657167
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586760
3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546775
4-(3-chlorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786017

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4893320) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(O)c(-c2n[nH]c3c2C(c2ccc(Cl)c(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZLWHIPJSPSPVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O2/c1-12-7-19(32)15(9-17(12)26)21-20-22(30-29-21)24(33)31(11-13-3-2-6-28-10-13)23(20)14-4-5-16(25)18(27)8-14/h2-10,23,32H,11H2,1H3,(H,29,30).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 499.79 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4893320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).