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

C25H29N3O2 — CID 58365930

IUPAC3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCCc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIInChI=1S/C25H29N3O2/c1-6-9-16-12-14-17(15-13-16)28-22(18-10-7-8-11-19(18)30-5)20-21(24(28)29)26-27-23(20)25(2,3)4/h7-8,10-15,22H,6,9H2,1-5H3,(H,26,27)
InChIKeyFALSDNZMYFWPCC-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.42
Rot. Bonds5

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

3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365930) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365930
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCCc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIInChI=1S/C25H29N3O2/c1-6-9-16-12-14-17(15-13-16)28-22(18-10-7-8-11-19(18)30-5)20-21(24(28)29)26-27-23(20)25(2,3)4/h7-8,10-15,22H,6,9H2,1-5H3,(H,26,27)
InChIKeyFALSDNZMYFWPCC-UHFFFAOYSA-N
XLogP5.42
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365930) is 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CCCc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is FALSDNZMYFWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-6-9-16-12-14-17(15-13-16)28-22(18-10-7-8-11-19(18)30-5)20-21(24(28)29)26-27-23(20)25(2,3)4/h7-8,10-15,22H,6,9H2,1-5H3,(H,26,27).
What are the key properties of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 403.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).