4,5-dihexyl-1H-pyrazole;hydrobromide

C15H29BrN2 — CID 174859356

IUPAC4,5-dihexyl-1H-pyrazole;hydrobromide
SMILESBr.CCCCCCc1cn[nH]c1CCCCCC
InChIInChI=1S/C15H28N2.BrH/c1-3-5-7-9-11-14-13-16-17-15(14)12-10-8-6-4-2;/h13H,3-12H2,1-2H3,(H,16,17);1H
InChIKeyOHTPSRIJAJGVBM-UHFFFAOYSA-N
MW317.32 g/mol
LogP5.23
Rot. Bonds10

About 4,5-dihexyl-1H-pyrazole;hydrobromide

4,5-dihexyl-1H-pyrazole;hydrobromide (PubChem CID 174859356) has the molecular formula C15H29BrN2 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4,5-dihexyl-1H-pyrazole;hydrobromide.

Molecular Properties

Compound Name4,5-dihexyl-1H-pyrazole;hydrobromide
PubChem CID174859356
Molecular FormulaC15H29BrN2
Molecular Weight317.32 g/mol
Exact Mass316.15
IUPAC Name4,5-dihexyl-1H-pyrazole;hydrobromide
SMILESBr.CCCCCCc1cn[nH]c1CCCCCC
InChIInChI=1S/C15H28N2.BrH/c1-3-5-7-9-11-14-13-16-17-15(14)12-10-8-6-4-2;/h13H,3-12H2,1-2H3,(H,16,17);1H
InChIKeyOHTPSRIJAJGVBM-UHFFFAOYSA-N
XLogP5.23
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.32
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-dipentyl-1H-pyrazole
CID 66669086
5-butyl-4-ethyl-1H-pyrazole
CID 147341447
4-pentyl-5-prop-2-enyl-1H-pyrazole
CID 174864439
5-dodecyl-4-methyl-1H-pyrazole
CID 173176780
N-chloro-5-pentyl-1H-pyrazol-4-amine
CID 88845700
4,5-dipentyl-1H-pyridazin-6-one
CID 174602267
N-[(5-methyl-1H-pyrazol-4-yl)methyl]heptan-1-amine
CID 61004281
2,3-dihexadecyl-1H-pyrrole
CID 175695832
7-pentyl-1H-pyrazolo[4,3-b]pyridine
CID 68626923
3,4-dihexyl-1H-pyrrole
CID 67204335
4-butyl-1H-pyrazole-5-carboxylic acid
CID 69226428
5-hexyl-1H-pyrazole;hydrobromide
CID 174992148

Frequently Asked Questions

What is the IUPAC name of 4,5-dihexyl-1H-pyrazole;hydrobromide?
The IUPAC name of 4,5-dihexyl-1H-pyrazole;hydrobromide (CID 174859356) is 4,5-dihexyl-1H-pyrazole;hydrobromide.
What is the SMILES notation for 4,5-dihexyl-1H-pyrazole;hydrobromide?
The canonical SMILES for 4,5-dihexyl-1H-pyrazole;hydrobromide is Br.CCCCCCc1cn[nH]c1CCCCCC.
What is the InChIKey of 4,5-dihexyl-1H-pyrazole;hydrobromide?
The InChIKey is OHTPSRIJAJGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2.BrH/c1-3-5-7-9-11-14-13-16-17-15(14)12-10-8-6-4-2;/h13H,3-12H2,1-2H3,(H,16,17);1H.
What are the key properties of 4,5-dihexyl-1H-pyrazole;hydrobromide?
4,5-dihexyl-1H-pyrazole;hydrobromide has a molecular weight of 317.32 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihexyl-1H-pyrazole;hydrobromide is sourced from PubChem (CID 174859356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).