3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole

C38H48N4O2S — CID 132560374

IUPAC3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(OCCCCCCCC)cc5)n[nH]4)s3)[nH]n2)cc1
InChIInChI=1S/C38H48N4O2S/c1-3-5-7-9-11-13-25-43-31-19-15-29(16-20-31)33-27-35(41-39-33)37-23-24-38(45-37)36-28-34(40-42-36)30-17-21-32(22-18-30)44-26-14-12-10-8-6-4-2/h15-24,27-28H,3-14,25-26H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyPXJWPDJRDRXJBC-UHFFFAOYSA-N
MW624.90 g/mol
LogP11.34
Rot. Bonds20

About 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole

3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole (PubChem CID 132560374) has the molecular formula C38H48N4O2S and a molecular weight of 624.90 g/mol. Its IUPAC name is 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
PubChem CID132560374
Molecular FormulaC38H48N4O2S
Molecular Weight624.90 g/mol
Exact Mass624.35
IUPAC Name3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(OCCCCCCCC)cc5)n[nH]4)s3)[nH]n2)cc1
InChIInChI=1S/C38H48N4O2S/c1-3-5-7-9-11-13-25-43-31-19-15-29(16-20-31)33-27-35(41-39-33)37-23-24-38(45-37)36-28-34(40-42-36)30-17-21-32(22-18-30)44-26-14-12-10-8-6-4-2/h15-24,27-28H,3-14,25-26H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyPXJWPDJRDRXJBC-UHFFFAOYSA-N
XLogP11.34
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.90
LogP ≤ 511.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
CID 54847474
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(4-dodecoxyphenyl)-2H-triazole
CID 102307432
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525

Frequently Asked Questions

What is the IUPAC name of 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole?
The IUPAC name of 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole (CID 132560374) is 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole.
What is the SMILES notation for 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole?
The canonical SMILES for 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole is CCCCCCCCOc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(OCCCCCCCC)cc5)n[nH]4)s3)[nH]n2)cc1.
What is the InChIKey of 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole?
The InChIKey is PXJWPDJRDRXJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O2S/c1-3-5-7-9-11-13-25-43-31-19-15-29(16-20-31)33-27-35(41-39-33)37-23-24-38(45-37)36-28-34(40-42-36)30-17-21-32(22-18-30)44-26-14-12-10-8-6-4-2/h15-24,27-28H,3-14,25-26H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole?
3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole has a molecular weight of 624.90 g/mol, XLogP of 11.34, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole is sourced from PubChem (CID 132560374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).