3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole

C13H21BrN2O — CID 64780038

IUPAC3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole
SMILESCOCC(Br)CCc1ccn(C2CCCC2)n1
InChIInChI=1S/C13H21BrN2O/c1-17-10-11(14)6-7-12-8-9-16(15-12)13-4-2-3-5-13/h8-9,11,13H,2-7,10H2,1H3
InChIKeyDJLDECASPBXFIW-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.34
Rot. Bonds6

About 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole

3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole (PubChem CID 64780038) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole.

Molecular Properties

Compound Name3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole
PubChem CID64780038
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole
SMILESCOCC(Br)CCc1ccn(C2CCCC2)n1
InChIInChI=1S/C13H21BrN2O/c1-17-10-11(14)6-7-12-8-9-16(15-12)13-4-2-3-5-13/h8-9,11,13H,2-7,10H2,1H3
InChIKeyDJLDECASPBXFIW-UHFFFAOYSA-N
XLogP3.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.34
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-(3-bromo-4,4-dimethylpentyl)-1-cyclopentylpyrazole
CID 64777282
4-(1-cyclohexylpyrazol-3-yl)-N-ethyl-1-methoxybutan-2-amine
CID 64785182
1-(1-cyclohexylpyrazol-3-yl)-3-methoxypropan-2-amine
CID 64779791
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1-methoxypropan-2-amine
CID 64800620
3-(3-chloro-4,4-dimethylpentyl)-1-cyclopentylpyrazole
CID 64779835
1-(1-cyclohexylpyrazol-3-yl)hexan-3-amine
CID 64785365
N-tert-butyl-4-(1-cyclopentylpyrazol-3-yl)-2-methylbutan-1-amine
CID 64777209
3-(2-chloroethyl)-1-cyclohexylpyrazole
CID 130480552
N-[2-[(1-cyclopentylpyrazol-3-yl)methoxy]ethyl]propan-2-amine
CID 64785550
N-tert-butyl-4-(1-cyclohexylpyrazol-3-yl)-2-methylbutan-1-amine
CID 64777399
1-cyclohexyl-3-ethylpyrazole
CID 66014335
3-(4-bromo-2-methylpentyl)-1-cyclohexylpyrazole
CID 64778967

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole?
The IUPAC name of 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole (CID 64780038) is 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole.
What is the SMILES notation for 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole?
The canonical SMILES for 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole is COCC(Br)CCc1ccn(C2CCCC2)n1.
What is the InChIKey of 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole?
The InChIKey is DJLDECASPBXFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-17-10-11(14)6-7-12-8-9-16(15-12)13-4-2-3-5-13/h8-9,11,13H,2-7,10H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole?
3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole has a molecular weight of 301.23 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxybutyl)-1-cyclopentylpyrazole is sourced from PubChem (CID 64780038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).