3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one

C14H14BrFN2O — CID 55038566

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one
SMILESCc1nn(CCC(=O)c2ccc(F)cc2)c(C)c1Br
InChIInChI=1S/C14H14BrFN2O/c1-9-14(15)10(2)18(17-9)8-7-13(19)11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3
InChIKeySEGFADYQRQVXKU-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.67
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one (PubChem CID 55038566) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one
PubChem CID55038566
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one
SMILESCc1nn(CCC(=O)c2ccc(F)cc2)c(C)c1Br
InChIInChI=1S/C14H14BrFN2O/c1-9-14(15)10(2)18(17-9)8-7-13(19)11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3
InChIKeySEGFADYQRQVXKU-UHFFFAOYSA-N
XLogP3.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2821438
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CID 5887205
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CID 6015853
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CID 10902440
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CID 1036823
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one (CID 55038566) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one is Cc1nn(CCC(=O)c2ccc(F)cc2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one?
The InChIKey is SEGFADYQRQVXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-9-14(15)10(2)18(17-9)8-7-13(19)11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one has a molecular weight of 325.18 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 55038566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).