(3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone

C15H15BrClN3O — CID 154581776

IUPAC(3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone
SMILESCc1c(Br)cccc1C(=O)N1CC(Cn2cc(Cl)cn2)C1
InChIInChI=1S/C15H15BrClN3O/c1-10-13(3-2-4-14(10)16)15(21)19-6-11(7-19)8-20-9-12(17)5-18-20/h2-5,9,11H,6-8H2,1H3
InChIKeyUGKWEFVJPHAWBV-UHFFFAOYSA-N
MW368.66 g/mol
LogP3.38
Rot. Bonds3

About (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone

(3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone (PubChem CID 154581776) has the molecular formula C15H15BrClN3O and a molecular weight of 368.66 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone
PubChem CID154581776
Molecular FormulaC15H15BrClN3O
Molecular Weight368.66 g/mol
Exact Mass367.01
IUPAC Name(3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone
SMILESCc1c(Br)cccc1C(=O)N1CC(Cn2cc(Cl)cn2)C1
InChIInChI=1S/C15H15BrClN3O/c1-10-13(3-2-4-14(10)16)15(21)19-6-11(7-19)8-20-9-12(17)5-18-20/h2-5,9,11H,6-8H2,1H3
InChIKeyUGKWEFVJPHAWBV-UHFFFAOYSA-N
XLogP3.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 146075040
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-pyridin-2-ylmethanone
CID 154583687
(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107100020
2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone
CID 154583786
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 146074883
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 178121840

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone (CID 154581776) is (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone is Cc1c(Br)cccc1C(=O)N1CC(Cn2cc(Cl)cn2)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone?
The InChIKey is UGKWEFVJPHAWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O/c1-10-13(3-2-4-14(10)16)15(21)19-6-11(7-19)8-20-9-12(17)5-18-20/h2-5,9,11H,6-8H2,1H3.
What are the key properties of (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone?
(3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone has a molecular weight of 368.66 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 154581776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).