2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide

C22H27ClN4O5 — CID 76641559

IUPAC2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1ccn(CC(O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)
InChIKeyHMUMWSORCUWQJO-UHFFFAOYSA-N
MW462.93 g/mol
LogP2.05
Rot. Bonds10

About 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide

2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide (PubChem CID 76641559) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
PubChem CID76641559
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Name2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1ccn(CC(O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)
InChIKeyHMUMWSORCUWQJO-UHFFFAOYSA-N
XLogP2.05
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide?
The IUPAC name of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide (CID 76641559) is 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide?
The canonical SMILES for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide is CC(C)CC(C(=O)Nc1ccn(CC(O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide?
The InChIKey is HMUMWSORCUWQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31).
What are the key properties of 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide?
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide has a molecular weight of 462.93 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide is sourced from PubChem (CID 76641559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).