3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C25H30N4O2 — CID 58365350

IUPAC3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(CN(C)C)cc1
InChIInChI=1S/C25H30N4O2/c1-25(2,3)23-20-21(26-27-23)24(30)29(17-13-11-16(12-14-17)15-28(4)5)22(20)18-9-7-8-10-19(18)31-6/h7-14,22H,15H2,1-6H3,(H,26,27)
InChIKeyMAENUSOLJGIHQJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.53
Rot. Bonds5

About 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365350) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365350
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(CN(C)C)cc1
InChIInChI=1S/C25H30N4O2/c1-25(2,3)23-20-21(26-27-23)24(30)29(17-13-11-16(12-14-17)15-28(4)5)22(20)18-9-7-8-10-19(18)31-6/h7-14,22H,15H2,1-6H3,(H,26,27)
InChIKeyMAENUSOLJGIHQJ-UHFFFAOYSA-N
XLogP4.53
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365350) is 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(CN(C)C)cc1.
What is the InChIKey of 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is MAENUSOLJGIHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-25(2,3)23-20-21(26-27-23)24(30)29(17-13-11-16(12-14-17)15-28(4)5)22(20)18-9-7-8-10-19(18)31-6/h7-14,22H,15H2,1-6H3,(H,26,27).
What are the key properties of 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 418.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-[(dimethylamino)methyl]phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).