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

C12H21BrN2 — CID 64716215

IUPAC4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole
SMILESCCCn1cc(C(C)(C)CC(C)Br)cn1
InChIInChI=1S/C12H21BrN2/c1-5-6-15-9-11(8-14-15)12(3,4)7-10(2)13/h8-10H,5-7H2,1-4H3
InChIKeyYJJNDPNVBKROTI-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.74
Rot. Bonds5

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

4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole (PubChem CID 64716215) has the molecular formula C12H21BrN2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole.

Molecular Properties

Compound Name4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole
PubChem CID64716215
Molecular FormulaC12H21BrN2
Molecular Weight273.22 g/mol
Exact Mass272.09
IUPAC Name4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole
SMILESCCCn1cc(C(C)(C)CC(C)Br)cn1
InChIInChI=1S/C12H21BrN2/c1-5-6-15-9-11(8-14-15)12(3,4)7-10(2)13/h8-10H,5-7H2,1-4H3
InChIKeyYJJNDPNVBKROTI-UHFFFAOYSA-N
XLogP3.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.74
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

4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole
CID 64717917
5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole
CID 114665595
3-methoxy-3-methyl-1-(1-propylpyrazol-4-yl)butan-1-amine
CID 103024939
1-(2-methoxyethyl)-4-(2-methylbutan-2-yl)pyrazole
CID 145022478
methanol;4-propan-2-yl-1-propylpyrazole
CID 164911743
4-butan-2-yl-1-propylpyrazole
CID 130194925
2-(1-ethylpyrazol-4-yl)-2-methylpropan-1-amine
CID 81020936
N,3,3-trimethyl-1-(1-propylpyrazol-4-yl)butan-1-amine
CID 63891510
3-(1-ethylpyrazol-4-yl)-3-fluorobutan-2-amine
CID 130574621
N-[(2R)-4-methoxy-4-methylpentan-2-yl]-1-propylpyrazol-4-amine
CID 97338512
3,4,4-trimethyl-1-(1-propylpyrazol-4-yl)pentan-1-ol
CID 114981667
2-[(2-methylpropan-2-yl)oxy]-1-(1-propylpyrazol-4-yl)ethanamine
CID 105103681

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole?
The IUPAC name of 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole (CID 64716215) is 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole.
What is the SMILES notation for 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole?
The canonical SMILES for 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole is CCCn1cc(C(C)(C)CC(C)Br)cn1.
What is the InChIKey of 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole?
The InChIKey is YJJNDPNVBKROTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2/c1-5-6-15-9-11(8-14-15)12(3,4)7-10(2)13/h8-10H,5-7H2,1-4H3.
What are the key properties of 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole?
4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole has a molecular weight of 273.22 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole is sourced from PubChem (CID 64716215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).