5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole

C10H16BrClN2 — CID 114665602

IUPAC5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole
SMILESCC(Br)CC(C)(C)c1c(Cl)cnn1C
InChIInChI=1S/C10H16BrClN2/c1-7(11)5-10(2,3)9-8(12)6-13-14(9)4/h6-7H,5H2,1-4H3
InChIKeyNUZIZIXONMKHRQ-UHFFFAOYSA-N
MW279.61 g/mol
LogP3.52
Rot. Bonds3

About 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole

5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole (PubChem CID 114665602) has the molecular formula C10H16BrClN2 and a molecular weight of 279.61 g/mol. Its IUPAC name is 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole.

Molecular Properties

Compound Name5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole
PubChem CID114665602
Molecular FormulaC10H16BrClN2
Molecular Weight279.61 g/mol
Exact Mass278.02
IUPAC Name5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole
SMILESCC(Br)CC(C)(C)c1c(Cl)cnn1C
InChIInChI=1S/C10H16BrClN2/c1-7(11)5-10(2,3)9-8(12)6-13-14(9)4/h6-7H,5H2,1-4H3
InChIKeyNUZIZIXONMKHRQ-UHFFFAOYSA-N
XLogP3.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.61
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole?
The IUPAC name of 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole (CID 114665602) is 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole.
What is the SMILES notation for 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole?
The canonical SMILES for 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole is CC(Br)CC(C)(C)c1c(Cl)cnn1C.
What is the InChIKey of 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole?
The InChIKey is NUZIZIXONMKHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrClN2/c1-7(11)5-10(2,3)9-8(12)6-13-14(9)4/h6-7H,5H2,1-4H3.
What are the key properties of 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole?
5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole has a molecular weight of 279.61 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole is sourced from PubChem (CID 114665602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).