3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole

C16H29BrN2 — CID 146377948

IUPAC3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
SMILESCCCCCCC(C)(CCCCC)c1cc(Br)n[nH]1
InChIInChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-13-15(17)19-18-14/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyJNROZXXFLWQHSZ-UHFFFAOYSA-N
MW329.33 g/mol
LogP5.98
Rot. Bonds10

About 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole

3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole (PubChem CID 146377948) has the molecular formula C16H29BrN2 and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
PubChem CID146377948
Molecular FormulaC16H29BrN2
Molecular Weight329.33 g/mol
Exact Mass328.15
IUPAC Name3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
SMILESCCCCCCC(C)(CCCCC)c1cc(Br)n[nH]1
InChIInChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-13-15(17)19-18-14/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyJNROZXXFLWQHSZ-UHFFFAOYSA-N
XLogP5.98
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.33
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377917
3-fluoro-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377789
4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377921
5-(5-methylundecan-5-yl)-1H-imidazole
CID 166683864
5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377827
2-bromo-3-(5-methyldodecan-5-yl)-1H-pyrrole
CID 146376830
2,4-dibromo-5-(6-methyldodecan-6-yl)-1,3-thiazole
CID 146379588
9-bromo-9-methylhenicosane
CID 155906452
1-bromo-3-(3-methylnonan-3-yl)benzene
CID 134535746
2-(7-methyltridecan-7-yl)-1H-imidazole
CID 134415132
1,3,5-trimethyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146376804
2,4-dibromo-1-(5-methyldecan-5-yl)benzene
CID 134536089

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The IUPAC name of 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole (CID 146377948) is 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole.
What is the SMILES notation for 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The canonical SMILES for 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole is CCCCCCC(C)(CCCCC)c1cc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The InChIKey is JNROZXXFLWQHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)14-13-15(17)19-18-14/h13H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole has a molecular weight of 329.33 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole is sourced from PubChem (CID 146377948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).