3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline

C38H53N3O2 — CID 132545481

IUPAC3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline
SMILESCCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(-c2cc(-c3cc4ccccc4cn3)[nH]n2)c1
InChIInChI=1S/C38H53N3O2/c1-3-5-7-9-11-13-15-19-23-42-34-25-33(26-35(28-34)43-24-20-16-14-12-10-8-6-4-2)36-29-38(41-40-36)37-27-31-21-17-18-22-32(31)30-39-37/h17-18,21-22,25-30H,3-16,19-20,23-24H2,1-2H3,(H,40,41)
InChIKeyQZZGOWMNVKAXCG-UHFFFAOYSA-N
MW583.86 g/mol
LogP11.33
Rot. Bonds22

About 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline

3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline (PubChem CID 132545481) has the molecular formula C38H53N3O2 and a molecular weight of 583.86 g/mol. Its IUPAC name is 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline.

Molecular Properties

Compound Name3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline
PubChem CID132545481
Molecular FormulaC38H53N3O2
Molecular Weight583.86 g/mol
Exact Mass583.41
IUPAC Name3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline
SMILESCCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(-c2cc(-c3cc4ccccc4cn3)[nH]n2)c1
InChIInChI=1S/C38H53N3O2/c1-3-5-7-9-11-13-15-19-23-42-34-25-33(26-35(28-34)43-24-20-16-14-12-10-8-6-4-2)36-29-38(41-40-36)37-27-31-21-17-18-22-32(31)30-39-37/h17-18,21-22,25-30H,3-16,19-20,23-24H2,1-2H3,(H,40,41)
InChIKeyQZZGOWMNVKAXCG-UHFFFAOYSA-N
XLogP11.33
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.86
LogP ≤ 511.33
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

2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine
CID 102144304
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
9,10-bis(3,5-didodecoxyphenyl)anthracene
CID 71317271
4-[3,5-di(tetradecoxy)phenyl]-2-[4-[3,5-di(tetradecoxy)phenyl]-2-pyridinyl]pyridine
CID 132565558
2-[3-hexoxy-5-(1H-pyrrol-2-yl)phenyl]-1H-pyrrole
CID 86049611
1,3-dihexadecoxybenzene
CID 12686834
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
benzene;3-pentylisoquinoline
CID 175224692
pentoxybenzene;undecane
CID 174778179
1-nonoxyanthracene
CID 86193569

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline?
The IUPAC name of 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline (CID 132545481) is 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline.
What is the SMILES notation for 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline?
The canonical SMILES for 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline is CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(-c2cc(-c3cc4ccccc4cn3)[nH]n2)c1.
What is the InChIKey of 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline?
The InChIKey is QZZGOWMNVKAXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O2/c1-3-5-7-9-11-13-15-19-23-42-34-25-33(26-35(28-34)43-24-20-16-14-12-10-8-6-4-2)36-29-38(41-40-36)37-27-31-21-17-18-22-32(31)30-39-37/h17-18,21-22,25-30H,3-16,19-20,23-24H2,1-2H3,(H,40,41).
What are the key properties of 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline?
3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline has a molecular weight of 583.86 g/mol, XLogP of 11.33, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-didecoxyphenyl)-1H-pyrazol-5-yl]isoquinoline is sourced from PubChem (CID 132545481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).