[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone

C19H25N3O3 — CID 70705847

IUPAC[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2Cc3cnn(CCO)c3C2)cc1
InChIInChI=1S/C19H25N3O3/c1-19(2,25)8-7-14-3-5-15(6-4-14)18(24)21-12-16-11-20-22(9-10-23)17(16)13-21/h3-6,11,23,25H,7-10,12-13H2,1-2H3
InChIKeyGZBYHNOOAKSUOJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.73
Rot. Bonds6

About [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone

[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 70705847) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID70705847
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2Cc3cnn(CCO)c3C2)cc1
InChIInChI=1S/C19H25N3O3/c1-19(2,25)8-7-14-3-5-15(6-4-14)18(24)21-12-16-11-20-22(9-10-23)17(16)13-21/h3-6,11,23,25H,7-10,12-13H2,1-2H3
InChIKeyGZBYHNOOAKSUOJ-UHFFFAOYSA-N
XLogP1.73
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 70705847) is [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone is CC(C)(O)CCc1ccc(C(=O)N2Cc3cnn(CCO)c3C2)cc1.
What is the InChIKey of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is GZBYHNOOAKSUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,25)8-7-14-3-5-15(6-4-14)18(24)21-12-16-11-20-22(9-10-23)17(16)13-21/h3-6,11,23,25H,7-10,12-13H2,1-2H3.
What are the key properties of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 343.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 70705847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).