1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole

C9H14BrClN2 — CID 62131028

IUPAC1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole
SMILESCc1nn(CCCCBr)c(C)c1Cl
InChIInChI=1S/C9H14BrClN2/c1-7-9(11)8(2)13(12-7)6-4-3-5-10/h3-6H2,1-2H3
InChIKeyPAMNMSAOZCVHKB-UHFFFAOYSA-N
MW265.58 g/mol
LogP3.33
Rot. Bonds4

About 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole

1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole (PubChem CID 62131028) has the molecular formula C9H14BrClN2 and a molecular weight of 265.58 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole
PubChem CID62131028
Molecular FormulaC9H14BrClN2
Molecular Weight265.58 g/mol
Exact Mass264.00
IUPAC Name1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole
SMILESCc1nn(CCCCBr)c(C)c1Cl
InChIInChI=1S/C9H14BrClN2/c1-7-9(11)8(2)13(12-7)6-4-3-5-10/h3-6H2,1-2H3
InChIKeyPAMNMSAOZCVHKB-UHFFFAOYSA-N
XLogP3.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole?
The IUPAC name of 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole (CID 62131028) is 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole?
The canonical SMILES for 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole is Cc1nn(CCCCBr)c(C)c1Cl.
What is the InChIKey of 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole?
The InChIKey is PAMNMSAOZCVHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrClN2/c1-7-9(11)8(2)13(12-7)6-4-3-5-10/h3-6H2,1-2H3.
What are the key properties of 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole?
1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole has a molecular weight of 265.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole is sourced from PubChem (CID 62131028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).