1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one

C14H21NO — CID 82493930

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
SMILESCc1cc(C(=O)CC(C)C)c(C)n1C1CC1
InChIInChI=1S/C14H21NO/c1-9(2)7-14(16)13-8-10(3)15(11(13)4)12-5-6-12/h8-9,12H,5-7H2,1-4H3
InChIKeyCCHPHLYZDAUYEL-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.67
Rot. Bonds4

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one (PubChem CID 82493930) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
PubChem CID82493930
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
SMILESCc1cc(C(=O)CC(C)C)c(C)n1C1CC1
InChIInChI=1S/C14H21NO/c1-9(2)7-14(16)13-8-10(3)15(11(13)4)12-5-6-12/h8-9,12H,5-7H2,1-4H3
InChIKeyCCHPHLYZDAUYEL-UHFFFAOYSA-N
XLogP3.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one
CID 105400949
2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 43615551
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 95260180
2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
CID 63549900
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672683
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone
CID 60601868
ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate
CID 2321557
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
5,6-dichloro-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
CID 7880241
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
CID 7600448
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846059

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one (CID 82493930) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one is Cc1cc(C(=O)CC(C)C)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one?
The InChIKey is CCHPHLYZDAUYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-9(2)7-14(16)13-8-10(3)15(11(13)4)12-5-6-12/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 82493930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).