1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole

C16H30N2 — CID 158565632

IUPAC1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole
SMILESCC(C)(C)CCCCn1cc(CC(C)(C)C)cn1
InChIInChI=1S/C16H30N2/c1-15(2,3)9-7-8-10-18-13-14(12-17-18)11-16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyRFFSMUQHSSASJQ-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.69
Rot. Bonds5

About 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole

1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole (PubChem CID 158565632) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole
PubChem CID158565632
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole
SMILESCC(C)(C)CCCCn1cc(CC(C)(C)C)cn1
InChIInChI=1S/C16H30N2/c1-15(2,3)9-7-8-10-18-13-14(12-17-18)11-16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyRFFSMUQHSSASJQ-UHFFFAOYSA-N
XLogP4.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropyl)-1-(3-phenylpropyl)pyrazole
CID 59479881
2-[4-(2,2-dimethylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 155403634
1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323
1,4-dipentylpyrazole
CID 70562897
2-amino-5-(4-ethylpyrazol-1-yl)-2-methylpentanoic acid
CID 165495298
2-[[4-(2,2-dimethylpropyl)pyrazol-1-yl]methyl]pyridine;hydrochloride
CID 161483819
1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
CID 155620964
N-[[1-(3,3-dimethylbutyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62729779
6-(4-bromopyrazol-1-yl)-2,2-dimethylhexanenitrile
CID 106710215
6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile
CID 106710266
6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid
CID 106714172
1-(1-pentylpyrazol-4-yl)butan-2-amine
CID 62731678

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole?
The IUPAC name of 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole (CID 158565632) is 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole?
The canonical SMILES for 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole is CC(C)(C)CCCCn1cc(CC(C)(C)C)cn1.
What is the InChIKey of 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole?
The InChIKey is RFFSMUQHSSASJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-15(2,3)9-7-8-10-18-13-14(12-17-18)11-16(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole?
1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole has a molecular weight of 250.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropyl)pyrazole is sourced from PubChem (CID 158565632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).