5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole

C11H16BrClN2 — CID 66049102

IUPAC5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC2(CBr)CCC2)c1Cl
InChIInChI=1S/C11H16BrClN2/c1-8-10(13)9(15(2)14-8)6-11(7-12)4-3-5-11/h3-7H2,1-2H3
InChIKeyYKOJBEGKFZKTEL-UHFFFAOYSA-N
MW291.62 g/mol
LogP3.49
Rot. Bonds3

About 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole

5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole (PubChem CID 66049102) has the molecular formula C11H16BrClN2 and a molecular weight of 291.62 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole
PubChem CID66049102
Molecular FormulaC11H16BrClN2
Molecular Weight291.62 g/mol
Exact Mass290.02
IUPAC Name5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC2(CBr)CCC2)c1Cl
InChIInChI=1S/C11H16BrClN2/c1-8-10(13)9(15(2)14-8)6-11(7-12)4-3-5-11/h3-7H2,1-2H3
InChIKeyYKOJBEGKFZKTEL-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146377874
3-Tert-butyl-4-chloro-5-(difluoromethyl)-1-methylpyrazole
CID 167416199
3-[(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine
CID 112563973
3-[(4-Chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine
CID 112563984
3-[(4-Chloro-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine
CID 112564152
3-[(4-Chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-fluorocyclobutan-1-amine
CID 112564162
3-(4-Chloro-3-ethyl-1-methylpyrazol-5-yl)-2-fluoro-2-methylpropan-1-amine
CID 112565087
3-(4-Chloro-1,3-diethylpyrazol-5-yl)-2-fluoro-2-methylpropan-1-amine
CID 112565215
2-[(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
CID 112565943
2-[(4-Chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
CID 112565954
2-[(4-Chloro-1,3-diethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
CID 112566116
2-[(4-Chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
CID 112566126

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole?
The IUPAC name of 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole (CID 66049102) is 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(CC2(CBr)CCC2)c1Cl.
What is the InChIKey of 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole?
The InChIKey is YKOJBEGKFZKTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2/c1-8-10(13)9(15(2)14-8)6-11(7-12)4-3-5-11/h3-7H2,1-2H3.
What are the key properties of 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole?
5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole has a molecular weight of 291.62 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 66049102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).