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

C11H16BrClN2O — CID 66042437

IUPAC5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC2(CBr)CCOC2)c1Cl
InChIInChI=1S/C11H16BrClN2O/c1-8-10(13)9(15(2)14-8)5-11(6-12)3-4-16-7-11/h3-7H2,1-2H3
InChIKeySMULSJTVWWXRNO-UHFFFAOYSA-N
MW307.62 g/mol
LogP2.73
Rot. Bonds3

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

5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole (PubChem CID 66042437) has the molecular formula C11H16BrClN2O and a molecular weight of 307.62 g/mol. Its IUPAC name is 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole
PubChem CID66042437
Molecular FormulaC11H16BrClN2O
Molecular Weight307.62 g/mol
Exact Mass306.01
IUPAC Name5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC2(CBr)CCOC2)c1Cl
InChIInChI=1S/C11H16BrClN2O/c1-8-10(13)9(15(2)14-8)5-11(6-12)3-4-16-7-11/h3-7H2,1-2H3
InChIKeySMULSJTVWWXRNO-UHFFFAOYSA-N
XLogP2.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[[3-(bromomethyl)oxolan-3-yl]methyl]-1,3-dimethylpyrazole
CID 66048334
5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole
CID 66049102
5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66051062
4-chloro-5-[[1-(chloromethyl)cyclopentyl]methyl]-1,3-dimethylpyrazole
CID 66033786
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopropan-1-amine
CID 66025319
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopropyl]methyl]cyclopropanamine
CID 66026465
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclobutan-1-ol
CID 79081887
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113450199
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-fluorocyclohexan-1-amine
CID 112562505
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533801
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541
3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane
CID 112654905

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole?
The IUPAC name of 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole (CID 66042437) is 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(CC2(CBr)CCOC2)c1Cl.
What is the InChIKey of 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole?
The InChIKey is SMULSJTVWWXRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O/c1-8-10(13)9(15(2)14-8)5-11(6-12)3-4-16-7-11/h3-7H2,1-2H3.
What are the key properties of 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole?
5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole has a molecular weight of 307.62 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 66042437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).