2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone

C12H14ClN3O — CID 62129518

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCc1nn(CC(=O)c2ccn(C)c2)c(C)c1Cl
InChIInChI=1S/C12H14ClN3O/c1-8-12(13)9(2)16(14-8)7-11(17)10-4-5-15(3)6-10/h4-6H,7H2,1-3H3
InChIKeyLDLFUMPERWTLFJ-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.37
Rot. Bonds3

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 62129518) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID62129518
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCc1nn(CC(=O)c2ccn(C)c2)c(C)c1Cl
InChIInChI=1S/C12H14ClN3O/c1-8-12(13)9(2)16(14-8)7-11(17)10-4-5-15(3)6-10/h4-6H,7H2,1-3H3
InChIKeyLDLFUMPERWTLFJ-UHFFFAOYSA-N
XLogP2.37
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone (CID 62129518) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone is Cc1nn(CC(=O)c2ccn(C)c2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is LDLFUMPERWTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8-12(13)9(2)16(14-8)7-11(17)10-4-5-15(3)6-10/h4-6H,7H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 251.72 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 62129518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).