(4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H20ClN3O3 — CID 135921938

IUPAC(4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(-c2n[nH]c3c2[C@H](c2cccc(Cl)c2)N(Cc2ccco2)C3=O)c(O)c1
InChIInChI=1S/C24H20ClN3O3/c1-13-9-14(2)19(18(29)10-13)21-20-22(27-26-21)24(30)28(12-17-7-4-8-31-17)23(20)15-5-3-6-16(25)11-15/h3-11,23,29H,12H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyNLJXSUCFZCKKFB-QHCPKHFHSA-N
MW433.90 g/mol
LogP5.39
Rot. Bonds4

About (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135921938) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135921938
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name(4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(-c2n[nH]c3c2[C@H](c2cccc(Cl)c2)N(Cc2ccco2)C3=O)c(O)c1
InChIInChI=1S/C24H20ClN3O3/c1-13-9-14(2)19(18(29)10-13)21-20-22(27-26-21)24(30)28(12-17-7-4-8-31-17)23(20)15-5-3-6-16(25)11-15/h3-11,23,29H,12H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyNLJXSUCFZCKKFB-QHCPKHFHSA-N
XLogP5.39
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135921938) is (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(-c2n[nH]c3c2[C@H](c2cccc(Cl)c2)N(Cc2ccco2)C3=O)c(O)c1.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NLJXSUCFZCKKFB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-13-9-14(2)19(18(29)10-13)21-20-22(27-26-21)24(30)28(12-17-7-4-8-31-17)23(20)15-5-3-6-16(25)11-15/h3-11,23,29H,12H2,1-2H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 433.90 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135921938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).