3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile

C12H12ClN3O2 — CID 118920446

IUPAC3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile
SMILESCC1=C(Cl)C(=O)N(c2noc(C(C)C)c2C#N)C1
InChIInChI=1S/C12H12ClN3O2/c1-6(2)10-8(4-14)11(15-18-10)16-5-7(3)9(13)12(16)17/h6H,5H2,1-3H3
InChIKeyPRFXVQQLEHZWFS-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.53
Rot. Bonds2

About 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile

3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile (PubChem CID 118920446) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile
PubChem CID118920446
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile
SMILESCC1=C(Cl)C(=O)N(c2noc(C(C)C)c2C#N)C1
InChIInChI=1S/C12H12ClN3O2/c1-6(2)10-8(4-14)11(15-18-10)16-5-7(3)9(13)12(16)17/h6H,5H2,1-3H3
InChIKeyPRFXVQQLEHZWFS-UHFFFAOYSA-N
XLogP2.53
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile (CID 118920446) is 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile is CC1=C(Cl)C(=O)N(c2noc(C(C)C)c2C#N)C1.
What is the InChIKey of 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile?
The InChIKey is PRFXVQQLEHZWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-6(2)10-8(4-14)11(15-18-10)16-5-7(3)9(13)12(16)17/h6H,5H2,1-3H3.
What are the key properties of 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile?
3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile has a molecular weight of 265.70 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 118920446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).