1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one

C16H18BrN3O — CID 146080445

IUPAC1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C16H18BrN3O/c17-15-8-18-20(12-15)11-14-9-19(10-14)16(21)7-6-13-4-2-1-3-5-13/h1-5,8,12,14H,6-7,9-11H2
InChIKeyMJQNWUFALJKNAY-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one

1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one (PubChem CID 146080445) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
PubChem CID146080445
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C16H18BrN3O/c17-15-8-18-20(12-15)11-14-9-19(10-14)16(21)7-6-13-4-2-1-3-5-13/h1-5,8,12,14H,6-7,9-11H2
InChIKeyMJQNWUFALJKNAY-UHFFFAOYSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 178121840
3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one
CID 131663640
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 154576707
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 146075040
1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole
CID 154576008
1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one
CID 165435761
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 95749422
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylpropan-1-one
CID 72696506
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409
4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole
CID 154575757

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one (CID 146080445) is 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1.
What is the InChIKey of 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is MJQNWUFALJKNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-15-8-18-20(12-15)11-14-9-19(10-14)16(21)7-6-13-4-2-1-3-5-13/h1-5,8,12,14H,6-7,9-11H2.
What are the key properties of 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one?
1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 348.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 146080445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).