4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole

C25H36N2S2 — CID 102341471

IUPAC4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole
SMILESCCCCCCc1ccsc1-c1sc(-c2c(C)n[nH]c2C)cc1CCCCCC
InChIInChI=1S/C25H36N2S2/c1-5-7-9-11-13-20-15-16-28-24(20)25-21(14-12-10-8-6-2)17-22(29-25)23-18(3)26-27-19(23)4/h15-17H,5-14H2,1-4H3,(H,26,27)
InChIKeyCOSOGPHXTGKGAW-UHFFFAOYSA-N
MW428.71 g/mol
LogP8.73
Rot. Bonds12

About 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole

4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole (PubChem CID 102341471) has the molecular formula C25H36N2S2 and a molecular weight of 428.71 g/mol. Its IUPAC name is 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole
PubChem CID102341471
Molecular FormulaC25H36N2S2
Molecular Weight428.71 g/mol
Exact Mass428.23
IUPAC Name4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole
SMILESCCCCCCc1ccsc1-c1sc(-c2c(C)n[nH]c2C)cc1CCCCCC
InChIInChI=1S/C25H36N2S2/c1-5-7-9-11-13-20-15-16-28-24(20)25-21(14-12-10-8-6-2)17-22(29-25)23-18(3)26-27-19(23)4/h15-17H,5-14H2,1-4H3,(H,26,27)
InChIKeyCOSOGPHXTGKGAW-UHFFFAOYSA-N
XLogP8.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole with MolForge

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Related Compounds

3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene
CID 58159360
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene;hydrofluoride
CID 157282675
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559

Frequently Asked Questions

What is the IUPAC name of 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole (CID 102341471) is 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole is CCCCCCc1ccsc1-c1sc(-c2c(C)n[nH]c2C)cc1CCCCCC.
What is the InChIKey of 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is COSOGPHXTGKGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2S2/c1-5-7-9-11-13-20-15-16-28-24(20)25-21(14-12-10-8-6-2)17-22(29-25)23-18(3)26-27-19(23)4/h15-17H,5-14H2,1-4H3,(H,26,27).
What are the key properties of 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole?
4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 428.71 g/mol, XLogP of 8.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 102341471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).