4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole

C16H19BrFN3 — CID 79460887

IUPAC4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC1(c2cccc(F)c2)CNC1
InChIInChI=1S/C16H19BrFN3/c1-3-21-14(15(17)11(2)20-21)8-16(9-19-10-16)12-5-4-6-13(18)7-12/h4-7,19H,3,8-10H2,1-2H3
InChIKeyFDYOMTZBWQQVCQ-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.20
Rot. Bonds4

About 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole

4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole (PubChem CID 79460887) has the molecular formula C16H19BrFN3 and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole
PubChem CID79460887
Molecular FormulaC16H19BrFN3
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC Name4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC1(c2cccc(F)c2)CNC1
InChIInChI=1S/C16H19BrFN3/c1-3-21-14(15(17)11(2)20-21)8-16(9-19-10-16)12-5-4-6-13(18)7-12/h4-7,19H,3,8-10H2,1-2H3
InChIKeyFDYOMTZBWQQVCQ-UHFFFAOYSA-N
XLogP3.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole
CID 79459810
5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-2-methyltetrazole
CID 107058629
5-[[3-(3-bromophenyl)azetidin-3-yl]methyl]-1,3-diethylpyrazole
CID 79460828
3-[(3,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)azetidine
CID 79460489
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-amine
CID 79440988
5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79460484
4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole
CID 79451117
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833258
3-[(2-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)azetidine
CID 79460878
3-(3-fluorophenyl)-3-(methoxymethyl)azetidine
CID 103985393
1,3-diethyl-5-[[3-(4-fluorophenyl)azetidin-3-yl]methyl]pyrazole
CID 79460063
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol
CID 83058418

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole?
The IUPAC name of 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole (CID 79460887) is 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole.
What is the SMILES notation for 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole?
The canonical SMILES for 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole is CCn1nc(C)c(Br)c1CC1(c2cccc(F)c2)CNC1.
What is the InChIKey of 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole?
The InChIKey is FDYOMTZBWQQVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3/c1-3-21-14(15(17)11(2)20-21)8-16(9-19-10-16)12-5-4-6-13(18)7-12/h4-7,19H,3,8-10H2,1-2H3.
What are the key properties of 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole?
4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole has a molecular weight of 352.25 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-3-methylpyrazole is sourced from PubChem (CID 79460887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).