5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C31H30ClN3O5 — CID 43858181

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCCC(C)C
InChIInChI=1S/C31H30ClN3O5/c1-18(2)12-13-38-23-11-7-21(15-25(23)37-3)30-27-28(20-5-8-22(32)9-6-20)33-34-29(27)31(36)35(30)16-19-4-10-24-26(14-19)40-17-39-24/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H,33,34)
InChIKeyNLVGZWSOEMKMPD-UHFFFAOYSA-N
MW560.05 g/mol
LogP6.64
Rot. Bonds9

About 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858181) has the molecular formula C31H30ClN3O5 and a molecular weight of 560.05 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858181
Molecular FormulaC31H30ClN3O5
Molecular Weight560.05 g/mol
Exact Mass559.19
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCCC(C)C
InChIInChI=1S/C31H30ClN3O5/c1-18(2)12-13-38-23-11-7-21(15-25(23)37-3)30-27-28(20-5-8-22(32)9-6-20)33-34-29(27)31(36)35(30)16-19-4-10-24-26(14-19)40-17-39-24/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H,33,34)
InChIKeyNLVGZWSOEMKMPD-UHFFFAOYSA-N
XLogP6.64
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857542
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858233
4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859246
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857500
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144798
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810868
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858261
5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657188
(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135948656
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675267
4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857112
3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670124

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858181) is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCCC(C)C.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NLVGZWSOEMKMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O5/c1-18(2)12-13-38-23-11-7-21(15-25(23)37-3)30-27-28(20-5-8-22(32)9-6-20)33-34-29(27)31(36)35(30)16-19-4-10-24-26(14-19)40-17-39-24/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H,33,34).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 560.05 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).