5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole

C11H18BrClN2O — CID 114665569

IUPAC5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole
SMILESCOCCn1ncc(Cl)c1C(C)CC(C)Br
InChIInChI=1S/C11H18BrClN2O/c1-8(6-9(2)12)11-10(13)7-14-15(11)4-5-16-3/h7-9H,4-6H2,1-3H3
InChIKeyRZSQZTRYQZLXKX-UHFFFAOYSA-N
MW309.64 g/mol
LogP3.46
Rot. Bonds6

About 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole

5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole (PubChem CID 114665569) has the molecular formula C11H18BrClN2O and a molecular weight of 309.64 g/mol. Its IUPAC name is 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole.

Molecular Properties

Compound Name5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole
PubChem CID114665569
Molecular FormulaC11H18BrClN2O
Molecular Weight309.64 g/mol
Exact Mass308.03
IUPAC Name5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole
SMILESCOCCn1ncc(Cl)c1C(C)CC(C)Br
InChIInChI=1S/C11H18BrClN2O/c1-8(6-9(2)12)11-10(13)7-14-15(11)4-5-16-3/h7-9H,4-6H2,1-3H3
InChIKeyRZSQZTRYQZLXKX-UHFFFAOYSA-N
XLogP3.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.64
LogP ≤ 53.46
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

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-ol
CID 114634657
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methoxybutan-1-ol
CID 114645459
3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methylpropyl)butan-1-amine
CID 114666792
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-ol
CID 115839361
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
CID 114657526
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-methoxypentan-1-ol
CID 105132601
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanamine
CID 114658538
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-difluoroethyl]hydrazine
CID 105265036
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977808
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxy-N-ethylpropan-1-amine
CID 114652893
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methoxyethoxy)propan-1-ol
CID 102927629
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanamine
CID 105054471

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole?
The IUPAC name of 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole (CID 114665569) is 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole.
What is the SMILES notation for 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole?
The canonical SMILES for 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole is COCCn1ncc(Cl)c1C(C)CC(C)Br.
What is the InChIKey of 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole?
The InChIKey is RZSQZTRYQZLXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrClN2O/c1-8(6-9(2)12)11-10(13)7-14-15(11)4-5-16-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole?
5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole has a molecular weight of 309.64 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromopentan-2-yl)-4-chloro-1-(2-methoxyethyl)pyrazole is sourced from PubChem (CID 114665569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).