[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone

C16H18BrN3OS — CID 146075040

IUPAC[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C16H18BrN3OS/c1-2-22-15-6-4-3-5-14(15)16(21)19-8-12(9-19)10-20-11-13(17)7-18-20/h3-7,11-12H,2,8-10H2,1H3
InChIKeyCJTLZXFIXWYHEI-UHFFFAOYSA-N
MW380.31 g/mol
LogP3.53
Rot. Bonds5

About [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone

[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone (PubChem CID 146075040) has the molecular formula C16H18BrN3OS and a molecular weight of 380.31 g/mol. Its IUPAC name is [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
PubChem CID146075040
Molecular FormulaC16H18BrN3OS
Molecular Weight380.31 g/mol
Exact Mass379.04
IUPAC Name[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C16H18BrN3OS/c1-2-22-15-6-4-3-5-14(15)16(21)19-8-12(9-19)10-20-11-13(17)7-18-20/h3-7,11-12H,2,8-10H2,1H3
InChIKeyCJTLZXFIXWYHEI-UHFFFAOYSA-N
XLogP3.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone 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

[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 154576707
methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 178121840
1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
CID 146080445
(3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone
CID 154581776
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 146074883
1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole
CID 154576008
(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178535
4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
CID 154575471
(2-ethylsulfanylphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505233
(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154583779
(2-ethylsulfanylphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247611
[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-pyridin-2-ylmethanone
CID 154583687

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The IUPAC name of [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone (CID 146075040) is [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The canonical SMILES for [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone is CCSc1ccccc1C(=O)N1CC(Cn2cc(Br)cn2)C1.
What is the InChIKey of [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The InChIKey is CJTLZXFIXWYHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3OS/c1-2-22-15-6-4-3-5-14(15)16(21)19-8-12(9-19)10-20-11-13(17)7-18-20/h3-7,11-12H,2,8-10H2,1H3.
What are the key properties of [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone?
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone has a molecular weight of 380.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 146075040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).