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

C26H31N3O2 — CID 43856007

IUPAC5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)CCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C(C)(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-17(2)15-16-31-20-13-11-19(12-14-20)24-21-22(18-9-7-6-8-10-18)27-28-23(21)25(30)29(24)26(3,4)5/h6-14,17,24H,15-16H2,1-5H3,(H,27,28)
InChIKeyJTJJBDAPKFKJHL-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.85
Rot. Bonds6

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

5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856007) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856007
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)CCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C(C)(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-17(2)15-16-31-20-13-11-19(12-14-20)24-21-22(18-9-7-6-8-10-18)27-28-23(21)25(30)29(24)26(3,4)5/h6-14,17,24H,15-16H2,1-5H3,(H,27,28)
InChIKeyJTJJBDAPKFKJHL-UHFFFAOYSA-N
XLogP5.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859232
5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858152
5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855991
5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859259
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-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855897
5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855633
4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857088
5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859231
3-phenyl-4-(4-phenylmethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856076
5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855528

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856007) is 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)CCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JTJJBDAPKFKJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-17(2)15-16-31-20-13-11-19(12-14-20)24-21-22(18-9-7-6-8-10-18)27-28-23(21)25(30)29(24)26(3,4)5/h6-14,17,24H,15-16H2,1-5H3,(H,27,28).
What are the key properties of 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 417.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).