5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H33N3O3 — CID 43859232

IUPAC5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(C(C)(C)C)C3=O)cc1
InChIInChI=1S/C27H33N3O3/c1-17(2)15-16-33-21-13-9-19(10-14-21)25-22-23(18-7-11-20(32-6)12-8-18)28-29-24(22)26(31)30(25)27(3,4)5/h7-14,17,25H,15-16H2,1-6H3,(H,28,29)
InChIKeyQWDDLCJXCQXNNH-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.85
Rot. Bonds7

About 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859232) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859232
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(C(C)(C)C)C3=O)cc1
InChIInChI=1S/C27H33N3O3/c1-17(2)15-16-33-21-13-9-19(10-14-21)25-22-23(18-7-11-20(32-6)12-8-18)28-29-24(22)26(31)30(25)27(3,4)5/h7-14,17,25H,15-16H2,1-6H3,(H,28,29)
InChIKeyQWDDLCJXCQXNNH-UHFFFAOYSA-N
XLogP5.85
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858152
5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856007
5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859259
5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859231
4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856985
4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857091
4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859246
5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855991
4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857088
3-(4-methoxyphenyl)-5-(2-methylpropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859298
4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858845
3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857977

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859232) is 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(C(C)(C)C)C3=O)cc1.
What is the InChIKey of 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QWDDLCJXCQXNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-17(2)15-16-33-21-13-9-19(10-14-21)25-22-23(18-7-11-20(32-6)12-8-18)28-29-24(22)26(31)30(25)27(3,4)5/h7-14,17,25H,15-16H2,1-6H3,(H,28,29).
What are the key properties of 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 447.58 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).