2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol

C33H48N2O3 — CID 102581255

IUPAC2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCCC)cc3)n(CCO)n2)cc1
InChIInChI=1S/C33H48N2O3/c1-3-5-7-9-11-13-25-37-30-19-15-28(16-20-30)32-27-33(35(34-32)23-24-36)29-17-21-31(22-18-29)38-26-14-12-10-8-6-4-2/h15-22,27,36H,3-14,23-26H2,1-2H3
InChIKeyLEIGIAVOTLHHTR-UHFFFAOYSA-N
MW520.76 g/mol
LogP8.69
Rot. Bonds20

About 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol

2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol (PubChem CID 102581255) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol
PubChem CID102581255
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC Name2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCCC)cc3)n(CCO)n2)cc1
InChIInChI=1S/C33H48N2O3/c1-3-5-7-9-11-13-25-37-30-19-15-28(16-20-30)32-27-33(35(34-32)23-24-36)29-17-21-31(22-18-29)38-26-14-12-10-8-6-4-2/h15-22,27,36H,3-14,23-26H2,1-2H3
InChIKeyLEIGIAVOTLHHTR-UHFFFAOYSA-N
XLogP8.69
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
CID 102279891
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
1,4-dipentoxybenzene
CID 18314717
4-(4-dodecoxyphenyl)-2H-triazole
CID 102307432
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole
CID 132850270

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol (CID 102581255) is 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol is CCCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCCC)cc3)n(CCO)n2)cc1.
What is the InChIKey of 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol?
The InChIKey is LEIGIAVOTLHHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-3-5-7-9-11-13-25-37-30-19-15-28(16-20-30)32-27-33(35(34-32)23-24-36)29-17-21-31(22-18-29)38-26-14-12-10-8-6-4-2/h15-22,27,36H,3-14,23-26H2,1-2H3.
What are the key properties of 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol?
2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol has a molecular weight of 520.76 g/mol, XLogP of 8.69, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 102581255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).