1-(4-bromobutyl)-4-methylpyrazole

C8H13BrN2 — CID 60871748

IUPAC1-(4-bromobutyl)-4-methylpyrazole
SMILESCc1cnn(CCCCBr)c1
InChIInChI=1S/C8H13BrN2/c1-8-6-10-11(7-8)5-3-2-4-9/h6-7H,2-5H2,1H3
InChIKeyXXXCQXNKYHEJAS-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.37
Rot. Bonds4

About 1-(4-bromobutyl)-4-methylpyrazole

1-(4-bromobutyl)-4-methylpyrazole (PubChem CID 60871748) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-methylpyrazole
PubChem CID60871748
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name1-(4-bromobutyl)-4-methylpyrazole
SMILESCc1cnn(CCCCBr)c1
InChIInChI=1S/C8H13BrN2/c1-8-6-10-11(7-8)5-3-2-4-9/h6-7H,2-5H2,1H3
InChIKeyXXXCQXNKYHEJAS-UHFFFAOYSA-N
XLogP2.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.37
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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Related Compounds

4-bromo-1-(9-bromononyl)pyrazole
CID 90431241
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
4-(4-methylpyrazol-1-yl)butanehydrazide
CID 63578152
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pentan-3-amine
CID 115715289
2-ethyl-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
CID 19327956
4-chloro-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 4862990
(4-methylpyrazol-1-yl)methanol
CID 7172181
1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole
CID 99120854
2,4,6-trimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207248
2-methyl-2-(methylamino)-5-(4-methylpyrazol-1-yl)pentan-1-ol
CID 64808818
(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 56884723

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-methylpyrazole?
The IUPAC name of 1-(4-bromobutyl)-4-methylpyrazole (CID 60871748) is 1-(4-bromobutyl)-4-methylpyrazole.
What is the SMILES notation for 1-(4-bromobutyl)-4-methylpyrazole?
The canonical SMILES for 1-(4-bromobutyl)-4-methylpyrazole is Cc1cnn(CCCCBr)c1.
What is the InChIKey of 1-(4-bromobutyl)-4-methylpyrazole?
The InChIKey is XXXCQXNKYHEJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-8-6-10-11(7-8)5-3-2-4-9/h6-7H,2-5H2,1H3.
What are the key properties of 1-(4-bromobutyl)-4-methylpyrazole?
1-(4-bromobutyl)-4-methylpyrazole has a molecular weight of 217.11 g/mol, XLogP of 2.37, 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-methylpyrazole is sourced from PubChem (CID 60871748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).