methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate

C9H12BrN3O2 — CID 178121840

IUPACmethyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C9H12BrN3O2/c1-15-9(14)12-3-7(4-12)5-13-6-8(10)2-11-13/h2,6-7H,3-5H2,1H3
InChIKeyVIPXBOLCMNHCGR-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.34
Rot. Bonds2

About methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate

methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 178121840) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
PubChem CID178121840
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Namemethyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C9H12BrN3O2/c1-15-9(14)12-3-7(4-12)5-13-6-8(10)2-11-13/h2,6-7H,3-5H2,1H3
InChIKeyVIPXBOLCMNHCGR-UHFFFAOYSA-N
XLogP1.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 146074883
1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
CID 146080445
4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
CID 154575471
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 146075040
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 154576707
3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile
CID 143190158
5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine
CID 165433104
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole
CID 154576008
N-(azetidin-3-yl)-2-(4-bromopyrazol-1-yl)acetamide;hydrochloride
CID 131031462
4-bromo-1-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl]pyrazole
CID 165429536
2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine
CID 154575486

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate (CID 178121840) is methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate is COC(=O)N1CC(Cn2cc(Br)cn2)C1.
What is the InChIKey of methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is VIPXBOLCMNHCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-15-9(14)12-3-7(4-12)5-13-6-8(10)2-11-13/h2,6-7H,3-5H2,1H3.
What are the key properties of methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate?
methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 274.12 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 178121840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).