2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline

C28H20N4 — CID 71611766

IUPAC2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline
SMILESC(#Cc1ccc2ccccc2n1)c1ccc(-c2nn(C3CC3)cc2-c2ccncc2)cc1
InChIInChI=1S/C28H20N4/c1-2-4-27-22(3-1)10-12-24(30-27)11-7-20-5-8-23(9-6-20)28-26(21-15-17-29-18-16-21)19-32(31-28)25-13-14-25/h1-6,8-10,12,15-19,25H,13-14H2
InChIKeyDJCKTJVNRUCJBR-UHFFFAOYSA-N
MW412.50 g/mol
LogP5.89
Rot. Bonds3

About 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline

2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline (PubChem CID 71611766) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline.

Molecular Properties

Compound Name2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline
PubChem CID71611766
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline
SMILESC(#Cc1ccc2ccccc2n1)c1ccc(-c2nn(C3CC3)cc2-c2ccncc2)cc1
InChIInChI=1S/C28H20N4/c1-2-4-27-22(3-1)10-12-24(30-27)11-7-20-5-8-23(9-6-20)28-26(21-15-17-29-18-16-21)19-32(31-28)25-13-14-25/h1-6,8-10,12,15-19,25H,13-14H2
InChIKeyDJCKTJVNRUCJBR-UHFFFAOYSA-N
XLogP5.89
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline?
The IUPAC name of 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline (CID 71611766) is 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline.
What is the SMILES notation for 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline?
The canonical SMILES for 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline is C(#Cc1ccc2ccccc2n1)c1ccc(-c2nn(C3CC3)cc2-c2ccncc2)cc1.
What is the InChIKey of 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline?
The InChIKey is DJCKTJVNRUCJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4/c1-2-4-27-22(3-1)10-12-24(30-27)11-7-20-5-8-23(9-6-20)28-26(21-15-17-29-18-16-21)19-32(31-28)25-13-14-25/h1-6,8-10,12,15-19,25H,13-14H2.
What are the key properties of 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline?
2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline has a molecular weight of 412.50 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-cyclopropyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]ethynyl]quinoline is sourced from PubChem (CID 71611766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).