3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole

C16H18BrClN2O — CID 64785349

IUPAC3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole
SMILESClc1cc(CBr)ccc1OCc1ccn(C2CCCC2)n1
InChIInChI=1S/C16H18BrClN2O/c17-10-12-5-6-16(15(18)9-12)21-11-13-7-8-20(19-13)14-3-1-2-4-14/h5-9,14H,1-4,10-11H2
InChIKeyPPGRTGRVNKKKSU-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.13
Rot. Bonds5

About 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole

3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole (PubChem CID 64785349) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole.

Molecular Properties

Compound Name3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole
PubChem CID64785349
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC Name3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole
SMILESClc1cc(CBr)ccc1OCc1ccn(C2CCCC2)n1
InChIInChI=1S/C16H18BrClN2O/c17-10-12-5-6-16(15(18)9-12)21-11-13-7-8-20(19-13)14-3-1-2-4-14/h5-9,14H,1-4,10-11H2
InChIKeyPPGRTGRVNKKKSU-UHFFFAOYSA-N
XLogP5.13
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.13
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

[3-chloro-4-[(1-cyclopentylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64801737
[3-bromo-4-[(1-cyclopentylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64800020
3-[(2-bromo-4-fluorophenoxy)methyl]-1-cyclohexylpyrazole
CID 64801690
5-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]benzonitrile
CID 80962290
2-chloro-6-[(1-cyclopentylpyrazol-3-yl)methoxy]benzonitrile
CID 80963175
3-[[2-(chloromethyl)phenoxy]methyl]-1-cyclohexylpyrazole
CID 64784762
3-[(3-chlorophenoxy)methyl]-1-cyclohexylpyrazole
CID 64779344
[2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-methylphenyl]methanol
CID 64785535
3-bromo-5-chloro-2-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline
CID 64799239
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
CID 62126934
1-[4-[(1-cyclopentylpyrazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 64801364
1-cyclohexyl-3-[(2-ethylphenoxy)methyl]pyrazole
CID 64779347

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole?
The IUPAC name of 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole (CID 64785349) is 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole.
What is the SMILES notation for 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole?
The canonical SMILES for 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole is Clc1cc(CBr)ccc1OCc1ccn(C2CCCC2)n1.
What is the InChIKey of 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole?
The InChIKey is PPGRTGRVNKKKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c17-10-12-5-6-16(15(18)9-12)21-11-13-7-8-20(19-13)14-3-1-2-4-14/h5-9,14H,1-4,10-11H2.
What are the key properties of 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole?
3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole has a molecular weight of 369.69 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-cyclopentylpyrazole is sourced from PubChem (CID 64785349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).