2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine

C26H35N3O2 — CID 102144304

IUPAC2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine
SMILESCCCCCCOc1cc(OCCCCCC)cc(-c2cc(-c3ccccn3)[nH]n2)c1
InChIInChI=1S/C26H35N3O2/c1-3-5-7-11-15-30-22-17-21(18-23(19-22)31-16-12-8-6-4-2)25-20-26(29-28-25)24-13-9-10-14-27-24/h9-10,13-14,17-20H,3-8,11-12,15-16H2,1-2H3,(H,28,29)
InChIKeyOGKMLALCLWPSCG-UHFFFAOYSA-N
MW421.59 g/mol
LogP7.06
Rot. Bonds14

About 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine

2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine (PubChem CID 102144304) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine.

Molecular Properties

Compound Name2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine
PubChem CID102144304
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine
SMILESCCCCCCOc1cc(OCCCCCC)cc(-c2cc(-c3ccccn3)[nH]n2)c1
InChIInChI=1S/C26H35N3O2/c1-3-5-7-11-15-30-22-17-21(18-23(19-22)31-16-12-8-6-4-2)25-20-26(29-28-25)24-13-9-10-14-27-24/h9-10,13-14,17-20H,3-8,11-12,15-16H2,1-2H3,(H,28,29)
InChIKeyOGKMLALCLWPSCG-UHFFFAOYSA-N
XLogP7.06
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline
CID 132545481
4-[3,5-di(tetradecoxy)phenyl]-2-[4-[3,5-di(tetradecoxy)phenyl]-2-pyridinyl]pyridine
CID 132565558
4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 101424880
4-(4-dodecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 15434011
9,10-bis(3,5-didodecoxyphenyl)anthracene
CID 71317271
3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
CID 132560374
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
4-[3,5-bis(6-bromohexoxy)phenyl]-2,6-dipyridin-2-ylpyridine
CID 170271349
N,N-bis(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridin-4-amine
CID 132546422
2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole
CID 86049611
1,3-dihexadecoxybenzene
CID 12686834
2,6-dipyridin-2-yl-4-[4-[2,4,5-tris[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dihexoxyphenyl]phenyl]pyridine
CID 102454997

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine?
The IUPAC name of 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine (CID 102144304) is 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine.
What is the SMILES notation for 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine?
The canonical SMILES for 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine is CCCCCCOc1cc(OCCCCCC)cc(-c2cc(-c3ccccn3)[nH]n2)c1.
What is the InChIKey of 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine?
The InChIKey is OGKMLALCLWPSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-3-5-7-11-15-30-22-17-21(18-23(19-22)31-16-12-8-6-4-2)25-20-26(29-28-25)24-13-9-10-14-27-24/h9-10,13-14,17-20H,3-8,11-12,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine?
2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine has a molecular weight of 421.59 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine is sourced from PubChem (CID 102144304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).