1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one

C12H13F2N3O — CID 79098628

IUPAC1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2nccn2C(F)F)c1
InChIInChI=1S/C12H13F2N3O/c1-2-10(18)9-3-5-16(7-9)8-11-15-4-6-17(11)12(13)14/h3-7,12H,2,8H2,1H3
InChIKeyMUGBFZLTNHUKAB-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.72
Rot. Bonds5

About 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one

1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79098628) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one
PubChem CID79098628
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2nccn2C(F)F)c1
InChIInChI=1S/C12H13F2N3O/c1-2-10(18)9-3-5-16(7-9)8-11-15-4-6-17(11)12(13)14/h3-7,12H,2,8H2,1H3
InChIKeyMUGBFZLTNHUKAB-UHFFFAOYSA-N
XLogP2.72
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one (CID 79098628) is 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2nccn2C(F)F)c1.
What is the InChIKey of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is MUGBFZLTNHUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-2-10(18)9-3-5-16(7-9)8-11-15-4-6-17(11)12(13)14/h3-7,12H,2,8H2,1H3.
What are the key properties of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one?
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 253.25 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).