1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole

C13H14BrN3 — CID 84814984

IUPAC1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole
SMILESBrc1ccc(-c2cnn(CC3CNC3)c2)cc1
InChIInChI=1S/C13H14BrN3/c14-13-3-1-11(2-4-13)12-7-16-17(9-12)8-10-5-15-6-10/h1-4,7,9-10,15H,5-6,8H2
InChIKeyIAEHSGVVVLWUQO-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.53
Rot. Bonds3

About 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole

1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole (PubChem CID 84814984) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole
PubChem CID84814984
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole
SMILESBrc1ccc(-c2cnn(CC3CNC3)c2)cc1
InChIInChI=1S/C13H14BrN3/c14-13-3-1-11(2-4-13)12-7-16-17(9-12)8-10-5-15-6-10/h1-4,7,9-10,15H,5-6,8H2
InChIKeyIAEHSGVVVLWUQO-UHFFFAOYSA-N
XLogP2.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azetidin-3-ylmethyl)-4-(2-fluorophenyl)pyrazole
CID 84794344
4-phenyl-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 55113009
1-(azetidin-3-ylmethyl)-4-(3-methylphenyl)pyrazole
CID 84791613
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 94408772
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole;hydrochloride
CID 165429520
3-[[4-(furan-3-yl)pyrazol-1-yl]methyl]piperidine
CID 121214022
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
2-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]ethanol
CID 166637809
2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine
CID 166637784
3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
CID 172990860
1-(azetidin-3-ylmethyl)-4-ethoxypyrazole
CID 117125073
5-[1-(cyclobutylmethyl)pyrazol-4-yl]pyridin-2-amine
CID 166624876

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole?
The IUPAC name of 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole (CID 84814984) is 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole is Brc1ccc(-c2cnn(CC3CNC3)c2)cc1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole?
The InChIKey is IAEHSGVVVLWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-13-3-1-11(2-4-13)12-7-16-17(9-12)8-10-5-15-6-10/h1-4,7,9-10,15H,5-6,8H2.
What are the key properties of 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole?
1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole has a molecular weight of 292.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole is sourced from PubChem (CID 84814984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).