2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one

C22H21N3O3 — CID 52513916

IUPAC2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC[C@H]1c1ccc(O)cc1
InChIInChI=1S/C22H21N3O3/c26-18-10-8-17(9-11-18)20-7-4-14-24(20)22(28)15-25-21(27)13-12-19(23-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,20,26H,4,7,14-15H2/t20-/m0/s1
InChIKeyZQYGSXBKKMJFSG-FQEVSTJZSA-N
MW375.43 g/mol
LogP2.98
Rot. Bonds4

About 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one

2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one (PubChem CID 52513916) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
PubChem CID52513916
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC[C@H]1c1ccc(O)cc1
InChIInChI=1S/C22H21N3O3/c26-18-10-8-17(9-11-18)20-7-4-14-24(20)22(28)15-25-21(27)13-12-19(23-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,20,26H,4,7,14-15H2/t20-/m0/s1
InChIKeyZQYGSXBKKMJFSG-FQEVSTJZSA-N
XLogP2.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one (CID 52513916) is 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one is O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC[C@H]1c1ccc(O)cc1.
What is the InChIKey of 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The InChIKey is ZQYGSXBKKMJFSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-18-10-8-17(9-11-18)20-7-4-14-24(20)22(28)15-25-21(27)13-12-19(23-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,20,26H,4,7,14-15H2/t20-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one has a molecular weight of 375.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 52513916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).