2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide

C24H29ClN4O5S — CID 66899624

IUPAC2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ccn(CC2COC(C)(C)O2)n1)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C24H29ClN4O5S/c1-24(2)32-15-17(34-24)13-28-10-8-21(27-28)26-23(31)19(9-11-35-3)29-14-16(12-22(29)30)33-20-7-5-4-6-18(20)25/h4-8,10,12,17,19H,9,11,13-15H2,1-3H3,(H,26,27,31)
InChIKeyIJNQPWMBOBBJOI-UHFFFAOYSA-N
MW521.04 g/mol
LogP3.55
Rot. Bonds10

About 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide

2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide (PubChem CID 66899624) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide
PubChem CID66899624
Molecular FormulaC24H29ClN4O5S
Molecular Weight521.04 g/mol
Exact Mass520.15
IUPAC Name2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ccn(CC2COC(C)(C)O2)n1)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C24H29ClN4O5S/c1-24(2)32-15-17(34-24)13-28-10-8-21(27-28)26-23(31)19(9-11-35-3)29-14-16(12-22(29)30)33-20-7-5-4-6-18(20)25/h4-8,10,12,17,19H,9,11,13-15H2,1-3H3,(H,26,27,31)
InChIKeyIJNQPWMBOBBJOI-UHFFFAOYSA-N
XLogP3.55
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide (CID 66899624) is 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide is CSCCC(C(=O)Nc1ccn(CC2COC(C)(C)O2)n1)N1CC(Oc2ccccc2Cl)=CC1=O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide?
The InChIKey is IJNQPWMBOBBJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c1-24(2)32-15-17(34-24)13-28-10-8-21(27-28)26-23(31)19(9-11-35-3)29-14-16(12-22(29)30)33-20-7-5-4-6-18(20)25/h4-8,10,12,17,19H,9,11,13-15H2,1-3H3,(H,26,27,31).
What are the key properties of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide?
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide has a molecular weight of 521.04 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 66899624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).