4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole

C10H17BrN2 — CID 66050049

IUPAC4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
SMILESCCC(C)(CBr)Cc1cnn(C)c1
InChIInChI=1S/C10H17BrN2/c1-4-10(2,8-11)5-9-6-12-13(3)7-9/h6-7H,4-5,8H2,1-3H3
InChIKeyBUYAQFSBPFZFRE-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.77
Rot. Bonds4

About 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole

4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole (PubChem CID 66050049) has the molecular formula C10H17BrN2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
PubChem CID66050049
Molecular FormulaC10H17BrN2
Molecular Weight245.16 g/mol
Exact Mass244.06
IUPAC Name4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
SMILESCCC(C)(CBr)Cc1cnn(C)c1
InChIInChI=1S/C10H17BrN2/c1-4-10(2,8-11)5-9-6-12-13(3)7-9/h6-7H,4-5,8H2,1-3H3
InChIKeyBUYAQFSBPFZFRE-UHFFFAOYSA-N
XLogP2.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.77
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

2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine
CID 62726284
2-ethyl-2-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014422
N-(2-methoxyethyl)-2-methyl-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 62719344
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
ethane;4-ethyl-1-methylpyrazole
CID 143829284
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
1-methoxy-2-methyl-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 62534696
2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 112566058
1-methyl-4-propylpyrazole;propane
CID 155742221
N-[2-methyl-2-[(1-methylpyrazol-4-yl)methyl]pentyl]cyclopropanamine
CID 62724831
5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
CID 66049188
3,3-dimethyl-4-(1-methylpyrazol-4-yl)butanoic acid
CID 81004127

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole (CID 66050049) is 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole is CCC(C)(CBr)Cc1cnn(C)c1.
What is the InChIKey of 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole?
The InChIKey is BUYAQFSBPFZFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-4-10(2,8-11)5-9-6-12-13(3)7-9/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole?
4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole has a molecular weight of 245.16 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole is sourced from PubChem (CID 66050049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).