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

C21H40N2 — CID 139676560

IUPAC3,4,5-trihexyl-1H-pyrazole
SMILESCCCCCCc1n[nH]c(CCCCCC)c1CCCCCC
InChIInChI=1S/C21H40N2/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22-23-21(19)18-15-12-9-6-3/h4-18H2,1-3H3,(H,22,23)
InChIKeyPTBULLNOGZZBOB-UHFFFAOYSA-N
MW320.57 g/mol
LogP6.78
Rot. Bonds15

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

3,4,5-trihexyl-1H-pyrazole (PubChem CID 139676560) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 3,4,5-trihexyl-1H-pyrazole.

Molecular Properties

Compound Name3,4,5-trihexyl-1H-pyrazole
PubChem CID139676560
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name3,4,5-trihexyl-1H-pyrazole
SMILESCCCCCCc1n[nH]c(CCCCCC)c1CCCCCC
InChIInChI=1S/C21H40N2/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22-23-21(19)18-15-12-9-6-3/h4-18H2,1-3H3,(H,22,23)
InChIKeyPTBULLNOGZZBOB-UHFFFAOYSA-N
XLogP6.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 56.78
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-trioctyl-1H-pyrazole
CID 139676561
(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-trihexyl-1H-pyrazole?
The IUPAC name of 3,4,5-trihexyl-1H-pyrazole (CID 139676560) is 3,4,5-trihexyl-1H-pyrazole.
What is the SMILES notation for 3,4,5-trihexyl-1H-pyrazole?
The canonical SMILES for 3,4,5-trihexyl-1H-pyrazole is CCCCCCc1n[nH]c(CCCCCC)c1CCCCCC.
What is the InChIKey of 3,4,5-trihexyl-1H-pyrazole?
The InChIKey is PTBULLNOGZZBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22-23-21(19)18-15-12-9-6-3/h4-18H2,1-3H3,(H,22,23).
What are the key properties of 3,4,5-trihexyl-1H-pyrazole?
3,4,5-trihexyl-1H-pyrazole has a molecular weight of 320.57 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihexyl-1H-pyrazole is sourced from PubChem (CID 139676560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).