3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one

C21H26ClN3O3S — CID 158319508

IUPAC3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one
SMILESCC1(C(=O)n2nc(C3(C)CCNC3=O)cc2CCc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C21H26ClN3O3S/c1-20(8-11-28-12-9-20)19(27)25-14(3-4-15-5-6-17(22)29-15)13-16(24-25)21(2)7-10-23-18(21)26/h5-6,13H,3-4,7-12H2,1-2H3,(H,23,26)
InChIKeyJLSKVTUVVUXCGX-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.62
Rot. Bonds5

About 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one

3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one (PubChem CID 158319508) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one
PubChem CID158319508
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one
SMILESCC1(C(=O)n2nc(C3(C)CCNC3=O)cc2CCc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C21H26ClN3O3S/c1-20(8-11-28-12-9-20)19(27)25-14(3-4-15-5-6-17(22)29-15)13-16(24-25)21(2)7-10-23-18(21)26/h5-6,13H,3-4,7-12H2,1-2H3,(H,23,26)
InChIKeyJLSKVTUVVUXCGX-UHFFFAOYSA-N
XLogP3.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one?
The IUPAC name of 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one (CID 158319508) is 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one is CC1(C(=O)n2nc(C3(C)CCNC3=O)cc2CCc2ccc(Cl)s2)CCOCC1.
What is the InChIKey of 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one?
The InChIKey is JLSKVTUVVUXCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-20(8-11-28-12-9-20)19(27)25-14(3-4-15-5-6-17(22)29-15)13-16(24-25)21(2)7-10-23-18(21)26/h5-6,13H,3-4,7-12H2,1-2H3,(H,23,26).
What are the key properties of 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one?
3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one has a molecular weight of 435.98 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methyloxane-4-carbonyl)pyrazol-3-yl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 158319508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).