2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline

C25H27N3O — CID 3654255

IUPAC2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline
SMILESCC(C)(C)c1ccc(COCCn2cc(-c3ccc4ccccc4n3)cn2)cc1
InChIInChI=1S/C25H27N3O/c1-25(2,3)22-11-8-19(9-12-22)18-29-15-14-28-17-21(16-26-28)24-13-10-20-6-4-5-7-23(20)27-24/h4-13,16-17H,14-15,18H2,1-3H3
InChIKeyDDQUKSDIHRVRFY-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.61
Rot. Bonds6

About 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline

2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline (PubChem CID 3654255) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline.

Molecular Properties

Compound Name2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline
PubChem CID3654255
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline
SMILESCC(C)(C)c1ccc(COCCn2cc(-c3ccc4ccccc4n3)cn2)cc1
InChIInChI=1S/C25H27N3O/c1-25(2,3)22-11-8-19(9-12-22)18-29-15-14-28-17-21(16-26-28)24-13-10-20-6-4-5-7-23(20)27-24/h4-13,16-17H,14-15,18H2,1-3H3
InChIKeyDDQUKSDIHRVRFY-UHFFFAOYSA-N
XLogP5.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline?
The IUPAC name of 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline (CID 3654255) is 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline.
What is the SMILES notation for 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline?
The canonical SMILES for 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline is CC(C)(C)c1ccc(COCCn2cc(-c3ccc4ccccc4n3)cn2)cc1.
What is the InChIKey of 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline?
The InChIKey is DDQUKSDIHRVRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-25(2,3)22-11-8-19(9-12-22)18-29-15-14-28-17-21(16-26-28)24-13-10-20-6-4-5-7-23(20)27-24/h4-13,16-17H,14-15,18H2,1-3H3.
What are the key properties of 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline?
2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline has a molecular weight of 385.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline is sourced from PubChem (CID 3654255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).