(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C18H13Cl2N3O2 — CID 136783985

IUPAC(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2N3O2/c1-23-17(9-6-7-11(19)12(20)8-9)14-15(21-22-16(14)18(23)25)10-4-2-3-5-13(10)24/h2-8,17,24H,1H3,(H,21,22)/t17-/m0/s1
InChIKeyRLPVVCIXCXGYRK-KRWDZBQOSA-N
MW374.23 g/mol
LogP4.26
Rot. Bonds2

About (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136783985) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136783985
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2N3O2/c1-23-17(9-6-7-11(19)12(20)8-9)14-15(21-22-16(14)18(23)25)10-4-2-3-5-13(10)24/h2-8,17,24H,1H3,(H,21,22)/t17-/m0/s1
InChIKeyRLPVVCIXCXGYRK-KRWDZBQOSA-N
XLogP4.26
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657216
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4886232
(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810811
(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767316
(4R)-4-(4-ethylphenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783948
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555218
(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784051
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4971359
5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855633
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859507
5-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675302
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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136783985) is (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is RLPVVCIXCXGYRK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-23-17(9-6-7-11(19)12(20)8-9)14-15(21-22-16(14)18(23)25)10-4-2-3-5-13(10)24/h2-8,17,24H,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 374.23 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136783985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).