5-(2-pentyloctyl)-1H-pyrazole

C16H30N2 — CID 155244347

IUPAC5-(2-pentyloctyl)-1H-pyrazole
SMILESCCCCCCC(CCCCC)Cc1ccn[nH]1
InChIInChI=1S/C16H30N2/c1-3-5-7-9-11-15(10-8-6-4-2)14-16-12-13-17-18-16/h12-13,15H,3-11,14H2,1-2H3,(H,17,18)
InChIKeyDALHOZBLRWAIIP-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.12
Rot. Bonds11

About 5-(2-pentyloctyl)-1H-pyrazole

5-(2-pentyloctyl)-1H-pyrazole (PubChem CID 155244347) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 5-(2-pentyloctyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(2-pentyloctyl)-1H-pyrazole
PubChem CID155244347
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name5-(2-pentyloctyl)-1H-pyrazole
SMILESCCCCCCC(CCCCC)Cc1ccn[nH]1
InChIInChI=1S/C16H30N2/c1-3-5-7-9-11-15(10-8-6-4-2)14-16-12-13-17-18-16/h12-13,15H,3-11,14H2,1-2H3,(H,17,18)
InChIKeyDALHOZBLRWAIIP-UHFFFAOYSA-N
XLogP5.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.12
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

5-pentyl-1H-pyrazole
CID 13433979
5-tridecan-7-yl-1H-pyrazole
CID 126625738
2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111212335
N-(1H-pyrazol-5-ylmethyl)heptan-3-amine
CID 63946149
4-(2-octyldodecyl)pyridine-3-carboxylic acid
CID 23053579
5-(2-butyloctyl)-1,2-oxazole
CID 134561279
3-(2-hexyloctyl)pyridine
CID 167277838
ethyl (2S)-2-amino-3-(1H-pyrazol-5-yl)propanoate
CID 94905304
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of 5-(2-pentyloctyl)-1H-pyrazole?
The IUPAC name of 5-(2-pentyloctyl)-1H-pyrazole (CID 155244347) is 5-(2-pentyloctyl)-1H-pyrazole.
What is the SMILES notation for 5-(2-pentyloctyl)-1H-pyrazole?
The canonical SMILES for 5-(2-pentyloctyl)-1H-pyrazole is CCCCCCC(CCCCC)Cc1ccn[nH]1.
What is the InChIKey of 5-(2-pentyloctyl)-1H-pyrazole?
The InChIKey is DALHOZBLRWAIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-3-5-7-9-11-15(10-8-6-4-2)14-16-12-13-17-18-16/h12-13,15H,3-11,14H2,1-2H3,(H,17,18).
What are the key properties of 5-(2-pentyloctyl)-1H-pyrazole?
5-(2-pentyloctyl)-1H-pyrazole has a molecular weight of 250.43 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pentyloctyl)-1H-pyrazole is sourced from PubChem (CID 155244347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).