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

C24H18Cl2N4O2 — CID 2026967

IUPAC(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2[C@@H](c2cccc(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl
InChIInChI=1S/C24H18Cl2N4O2/c1-13-8-19(31)17(10-18(13)26)21-20-22(29-28-21)24(32)30(12-14-4-3-7-27-11-14)23(20)15-5-2-6-16(25)9-15/h2-11,23,31H,12H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyUQQNENLEEMNVAQ-HSZRJFAPSA-N
MW465.34 g/mol
LogP5.54
Rot. Bonds4

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

(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 2026967) has the molecular formula C24H18Cl2N4O2 and a molecular weight of 465.34 g/mol. Its IUPAC name is (4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID2026967
Molecular FormulaC24H18Cl2N4O2
Molecular Weight465.34 g/mol
Exact Mass464.08
IUPAC Name(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2[C@@H](c2cccc(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl
InChIInChI=1S/C24H18Cl2N4O2/c1-13-8-19(31)17(10-18(13)26)21-20-22(29-28-21)24(32)30(12-14-4-3-7-27-11-14)23(20)15-5-2-6-16(25)9-15/h2-11,23,31H,12H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyUQQNENLEEMNVAQ-HSZRJFAPSA-N
XLogP5.54
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587078
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-(3-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587384
4-(3-chlorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786017
3-(5-chloro-2-hydroxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670264
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669956
3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546775
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-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675236
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587273

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (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) is (4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2cccc(Cl)c2)N(Cc2cccnc2)C3=O)cc1Cl.
What is the InChIKey of (4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is UQQNENLEEMNVAQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H18Cl2N4O2/c1-13-8-19(31)17(10-18(13)26)21-20-22(29-28-21)24(32)30(12-14-4-3-7-27-11-14)23(20)15-5-2-6-16(25)9-15/h2-11,23,31H,12H2,1H3,(H,28,29)/t23-/m1/s1.
What are the key properties of (4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 465.34 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 2026967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).