2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C21H24N6O2 — CID 155082853

IUPAC2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOCCN1CC2CN(c3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C[C@H]2C1
InChIInChI=1S/C21H24N6O2/c28-6-5-26-10-16-12-27(13-17(16)11-26)21-4-3-19(24-25-21)18-2-1-14(7-20(18)29)15-8-22-23-9-15/h1-4,7-9,16-17,28-29H,5-6,10-13H2,(H,22,23)/t16-,17?/m1/s1
InChIKeyGNLRCCAIVNYVLW-TZHYSIJRSA-N
MW392.46 g/mol
LogP1.60
Rot. Bonds5

About 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 155082853) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID155082853
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOCCN1CC2CN(c3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C[C@H]2C1
InChIInChI=1S/C21H24N6O2/c28-6-5-26-10-16-12-27(13-17(16)11-26)21-4-3-19(24-25-21)18-2-1-14(7-20(18)29)15-8-22-23-9-15/h1-4,7-9,16-17,28-29H,5-6,10-13H2,(H,22,23)/t16-,17?/m1/s1
InChIKeyGNLRCCAIVNYVLW-TZHYSIJRSA-N
XLogP1.60
TPSA101.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 155082853) is 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is OCCN1CC2CN(c3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C[C@H]2C1.
What is the InChIKey of 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is GNLRCCAIVNYVLW-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H24N6O2/c28-6-5-26-10-16-12-27(13-17(16)11-26)21-4-3-19(24-25-21)18-2-1-14(7-20(18)29)15-8-22-23-9-15/h1-4,7-9,16-17,28-29H,5-6,10-13H2,(H,22,23)/t16-,17?/m1/s1.
What are the key properties of 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 392.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 155082853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).