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

C12H20BrClN2 — CID 114665595

IUPAC5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole
SMILESCCCn1ncc(Cl)c1C(C)(C)CC(C)Br
InChIInChI=1S/C12H20BrClN2/c1-5-6-16-11(10(14)8-15-16)12(3,4)7-9(2)13/h8-9H,5-7H2,1-4H3
InChIKeyZFTLNHPEJCVETP-UHFFFAOYSA-N
MW307.66 g/mol
LogP4.40
Rot. Bonds5

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

5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole (PubChem CID 114665595) has the molecular formula C12H20BrClN2 and a molecular weight of 307.66 g/mol. Its IUPAC name is 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole.

Molecular Properties

Compound Name5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole
PubChem CID114665595
Molecular FormulaC12H20BrClN2
Molecular Weight307.66 g/mol
Exact Mass306.05
IUPAC Name5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole
SMILESCCCn1ncc(Cl)c1C(C)(C)CC(C)Br
InChIInChI=1S/C12H20BrClN2/c1-5-6-16-11(10(14)8-15-16)12(3,4)7-9(2)13/h8-9H,5-7H2,1-4H3
InChIKeyZFTLNHPEJCVETP-UHFFFAOYSA-N
XLogP4.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole
CID 114665602
2-(4-chloro-1-propylpyrazol-5-yl)-4-(propan-2-ylamino)butan-2-ol
CID 114665970
1-(4-bromophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)ethanol
CID 114633467
4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole
CID 64716215
5-bromo-4-chloro-1-propylpyrazole
CID 164664603
1-(4-chloro-1-propylpyrazol-5-yl)-2,2-dimethylbutan-1-ol
CID 115835624
1-(4-chloro-1-propylpyrazol-5-yl)propane-1,2-diol
CID 103452617
1-(4-chloro-1-propylpyrazol-5-yl)-1-(3-methylphenyl)ethanol
CID 114633383
2-amino-1-(4-chloro-1-propylpyrazol-5-yl)-1-cyclopropylethanol
CID 114637796
5-(4-chloro-1-propylpyrazol-5-yl)-1,3-thiazol-2-amine
CID 114663437
4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole
CID 64717917
5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole
CID 64715777

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole?
The IUPAC name of 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole (CID 114665595) is 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole.
What is the SMILES notation for 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole?
The canonical SMILES for 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole is CCCn1ncc(Cl)c1C(C)(C)CC(C)Br.
What is the InChIKey of 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole?
The InChIKey is ZFTLNHPEJCVETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrClN2/c1-5-6-16-11(10(14)8-15-16)12(3,4)7-9(2)13/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole?
5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole has a molecular weight of 307.66 g/mol, XLogP of 4.40, 5 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-propylpyrazole is sourced from PubChem (CID 114665595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).