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

C16H29BrN2 — CID 146377921

IUPAC4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
SMILESCCCCCCC(C)(CCCCC)c1[nH]ncc1Br
InChIInChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)15-14(17)13-18-19-15/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyYHWNVXVDAWGNSM-UHFFFAOYSA-N
MW329.33 g/mol
LogP5.98
Rot. Bonds10

About 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole

4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole (PubChem CID 146377921) has the molecular formula C16H29BrN2 and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
PubChem CID146377921
Molecular FormulaC16H29BrN2
Molecular Weight329.33 g/mol
Exact Mass328.15
IUPAC Name4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
SMILESCCCCCCC(C)(CCCCC)c1[nH]ncc1Br
InChIInChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)15-14(17)13-18-19-15/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyYHWNVXVDAWGNSM-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'}

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Related Compounds

3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377948
5-ethynyl-4-(7-methyltetradecan-7-yl)-1H-pyrazole
CID 129028311
4-(5-methylundecan-5-yl)-1H-pyrazole
CID 139543634
2-bromo-3-(3-methyloctan-3-yl)pyrazine
CID 146376762
5-(5-methylundecan-5-yl)-1H-imidazole
CID 166683864
5-bromo-2-methoxy-4-(3-methyloctan-3-yl)pyrimidine
CID 146376749
3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377917
3-fluoro-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377789
2-bromo-5-fluoro-3-(3-methyloctan-3-yl)pyrazine
CID 146377530
2-(3-methylnonan-3-yl)pyrazine
CID 139342316
5-(3-methylpentadecan-3-yl)-1,3-oxazole
CID 170549618
2-bromo-3-(5-methyldodecan-5-yl)-1H-pyrrole
CID 146376830

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole (CID 146377921) is 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole is CCCCCCC(C)(CCCCC)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
The InChIKey is YHWNVXVDAWGNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN2/c1-4-6-8-10-12-16(3,11-9-7-5-2)15-14(17)13-18-19-15/h13H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole?
4-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 4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole is sourced from PubChem (CID 146377921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).