3,4,5-trioctyl-1H-pyrazole

C27H52N2 — CID 139676561

IUPAC3,4,5-trioctyl-1H-pyrazole
SMILESCCCCCCCCc1n[nH]c(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C27H52N2/c1-4-7-10-13-16-19-22-25-26(23-20-17-14-11-8-5-2)28-29-27(25)24-21-18-15-12-9-6-3/h4-24H2,1-3H3,(H,28,29)
InChIKeyVKZIRPDCKDNMJX-UHFFFAOYSA-N
MW404.73 g/mol
LogP9.12
Rot. Bonds21

About 3,4,5-trioctyl-1H-pyrazole

3,4,5-trioctyl-1H-pyrazole (PubChem CID 139676561) has the molecular formula C27H52N2 and a molecular weight of 404.73 g/mol. Its IUPAC name is 3,4,5-trioctyl-1H-pyrazole.

Molecular Properties

Compound Name3,4,5-trioctyl-1H-pyrazole
PubChem CID139676561
Molecular FormulaC27H52N2
Molecular Weight404.73 g/mol
Exact Mass404.41
IUPAC Name3,4,5-trioctyl-1H-pyrazole
SMILESCCCCCCCCc1n[nH]c(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C27H52N2/c1-4-7-10-13-16-19-22-25-26(23-20-17-14-11-8-5-2)28-29-27(25)24-21-18-15-12-9-6-3/h4-24H2,1-3H3,(H,28,29)
InChIKeyVKZIRPDCKDNMJX-UHFFFAOYSA-N
XLogP9.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 59.12
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

3,4,5-trihexyl-1H-pyrazole
CID 139676560
(3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol
CID 54850793
5-pentyl-4-propyl-1H-pyrazol-3-amine
CID 79405601
4-methyl-5-octyl-2H-triazole
CID 21337908
4,5,6-trioctylpyrimidine
CID 91147699
4,5,6-tri(nonadecyl)pyrimidine
CID 91803097
5-butyl-4-ethyl-1H-pyrazol-3-amine
CID 43670647
6-pentyl-2H-1,2,4-triazine-3,5-dione
CID 45071934
5-dodecyl-4-methyl-1H-pyrazole
CID 173176780
4,5-dioctadecyl-1H-imidazole
CID 141093260
3-decyl-4-methyl-2H-indazole
CID 173177017
3-fluoro-4-(3-fluoroprop-2-enyl)-5-pentyl-1H-pyrazole
CID 175581013

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trioctyl-1H-pyrazole?
The IUPAC name of 3,4,5-trioctyl-1H-pyrazole (CID 139676561) is 3,4,5-trioctyl-1H-pyrazole.
What is the SMILES notation for 3,4,5-trioctyl-1H-pyrazole?
The canonical SMILES for 3,4,5-trioctyl-1H-pyrazole is CCCCCCCCc1n[nH]c(CCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 3,4,5-trioctyl-1H-pyrazole?
The InChIKey is VKZIRPDCKDNMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2/c1-4-7-10-13-16-19-22-25-26(23-20-17-14-11-8-5-2)28-29-27(25)24-21-18-15-12-9-6-3/h4-24H2,1-3H3,(H,28,29).
What are the key properties of 3,4,5-trioctyl-1H-pyrazole?
3,4,5-trioctyl-1H-pyrazole has a molecular weight of 404.73 g/mol, XLogP of 9.12, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trioctyl-1H-pyrazole is sourced from PubChem (CID 139676561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).