3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H34N4O2 — CID 43856343

IUPAC3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(CCCN2CCOCC2)C3=O)cc1
InChIInChI=1S/C28H34N4O2/c1-19(2)21-9-11-23(12-10-21)27-24-25(22-7-5-20(3)6-8-22)29-30-26(24)28(33)32(27)14-4-13-31-15-17-34-18-16-31/h5-12,19,27H,4,13-18H2,1-3H3,(H,29,30)
InChIKeyUCXYEMLWBLTRAV-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.78
Rot. Bonds7

About 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856343) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856343
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(CCCN2CCOCC2)C3=O)cc1
InChIInChI=1S/C28H34N4O2/c1-19(2)21-9-11-23(12-10-21)27-24-25(22-7-5-20(3)6-8-22)29-30-26(24)28(33)32(27)14-4-13-31-15-17-34-18-16-31/h5-12,19,27H,4,13-18H2,1-3H3,(H,29,30)
InChIKeyUCXYEMLWBLTRAV-UHFFFAOYSA-N
XLogP4.78
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857401
5-(3-morpholin-4-ylpropyl)-3-phenyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855258
4-(4-bromophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856764
3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857394
3,4-bis(4-methoxyphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858510
4-(4-bromophenyl)-3-(4-chlorophenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857823
4-(2-chlorophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856606
3-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857868
4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858030
5-(3-morpholin-4-ylpropyl)-3-phenyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856080
5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856360
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858896

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856343) is 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(CCCN2CCOCC2)C3=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is UCXYEMLWBLTRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19(2)21-9-11-23(12-10-21)27-24-25(22-7-5-20(3)6-8-22)29-30-26(24)28(33)32(27)14-4-13-31-15-17-34-18-16-31/h5-12,19,27H,4,13-18H2,1-3H3,(H,29,30).
What are the key properties of 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 458.61 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).