4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol

C15H12ClF3N4O — CID 90288586

IUPAC4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol
SMILESOC(CCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1)C(F)(F)F
InChIInChI=1S/C15H12ClF3N4O/c16-14-2-1-11-12(22-14)5-9(6-20-11)10-7-21-23(8-10)4-3-13(24)15(17,18)19/h1-2,5-8,13,24H,3-4H2
InChIKeyUBGBCNQHLXEEOH-UHFFFAOYSA-N
MW356.74 g/mol
LogP3.46
Rot. Bonds4

About 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol

4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 90288586) has the molecular formula C15H12ClF3N4O and a molecular weight of 356.74 g/mol. Its IUPAC name is 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID90288586
Molecular FormulaC15H12ClF3N4O
Molecular Weight356.74 g/mol
Exact Mass356.07
IUPAC Name4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol
SMILESOC(CCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1)C(F)(F)F
InChIInChI=1S/C15H12ClF3N4O/c16-14-2-1-11-12(22-14)5-9(6-20-11)10-7-21-23(8-10)4-3-13(24)15(17,18)19/h1-2,5-8,13,24H,3-4H2
InChIKeyUBGBCNQHLXEEOH-UHFFFAOYSA-N
XLogP3.46
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol (CID 90288586) is 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol is OC(CCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1)C(F)(F)F.
What is the InChIKey of 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is UBGBCNQHLXEEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O/c16-14-2-1-11-12(22-14)5-9(6-20-11)10-7-21-23(8-10)4-3-13(24)15(17,18)19/h1-2,5-8,13,24H,3-4H2.
What are the key properties of 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol?
4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 356.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 90288586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).