3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one

C15H22ClN3O2 — CID 123591447

IUPAC3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one
SMILESCCCC(C)(C)c1cc(N2C(=O)C(C)=C(Cl)C2O)nn1C
InChIInChI=1S/C15H22ClN3O2/c1-6-7-15(3,4)10-8-11(17-18(10)5)19-13(20)9(2)12(16)14(19)21/h8,14,21H,6-7H2,1-5H3
InChIKeySPDRKMAYNODYPQ-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.68
Rot. Bonds4

About 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one

3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one (PubChem CID 123591447) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one
PubChem CID123591447
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one
SMILESCCCC(C)(C)c1cc(N2C(=O)C(C)=C(Cl)C2O)nn1C
InChIInChI=1S/C15H22ClN3O2/c1-6-7-15(3,4)10-8-11(17-18(10)5)19-13(20)9(2)12(16)14(19)21/h8,14,21H,6-7H2,1-5H3
InChIKeySPDRKMAYNODYPQ-UHFFFAOYSA-N
XLogP2.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one?
The IUPAC name of 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one (CID 123591447) is 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one?
The canonical SMILES for 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one is CCCC(C)(C)c1cc(N2C(=O)C(C)=C(Cl)C2O)nn1C.
What is the InChIKey of 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one?
The InChIKey is SPDRKMAYNODYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-6-7-15(3,4)10-8-11(17-18(10)5)19-13(20)9(2)12(16)14(19)21/h8,14,21H,6-7H2,1-5H3.
What are the key properties of 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one?
3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one has a molecular weight of 311.81 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 123591447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).