1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one

C29H29N3O4 — CID 135515228

IUPAC1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCC2=O)cc1
InChIInChI=1S/C29H29N3O4/c1-2-26-28(20-5-11-23(33)12-6-20)30-32(22-9-13-24(34)14-10-22)29(26)21-7-15-25(16-8-21)36-19-18-31-17-3-4-27(31)35/h5-16,33-34H,2-4,17-19H2,1H3
InChIKeyPTKRWTBYRSKHMT-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.18
Rot. Bonds8

About 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 135515228) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID135515228
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCC2=O)cc1
InChIInChI=1S/C29H29N3O4/c1-2-26-28(20-5-11-23(33)12-6-20)30-32(22-9-13-24(34)14-10-22)29(26)21-7-15-25(16-8-21)36-19-18-31-17-3-4-27(31)35/h5-16,33-34H,2-4,17-19H2,1H3
InChIKeyPTKRWTBYRSKHMT-UHFFFAOYSA-N
XLogP5.18
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one (CID 135515228) is 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one is CCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCC2=O)cc1.
What is the InChIKey of 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is PTKRWTBYRSKHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-2-26-28(20-5-11-23(33)12-6-20)30-32(22-9-13-24(34)14-10-22)29(26)21-7-15-25(16-8-21)36-19-18-31-17-3-4-27(31)35/h5-16,33-34H,2-4,17-19H2,1H3.
What are the key properties of 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 483.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-ethyl-1,3-bis(4-hydroxyphenyl)pyrazol-5-yl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 135515228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).