1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one

C14H13F3N2O2 — CID 163218876

IUPAC1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
SMILESO=c1c(CCO)nn(C2CC2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)8-1-4-10-12(7-8)19(9-2-3-9)18-11(5-6-20)13(10)21/h1,4,7,9,20H,2-3,5-6H2
InChIKeyQUKWLIMNSFPUKU-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.29
Rot. Bonds3

About 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one

1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one (PubChem CID 163218876) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
PubChem CID163218876
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
SMILESO=c1c(CCO)nn(C2CC2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)8-1-4-10-12(7-8)19(9-2-3-9)18-11(5-6-20)13(10)21/h1,4,7,9,20H,2-3,5-6H2
InChIKeyQUKWLIMNSFPUKU-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The IUPAC name of 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one (CID 163218876) is 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one.
What is the SMILES notation for 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The canonical SMILES for 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one is O=c1c(CCO)nn(C2CC2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The InChIKey is QUKWLIMNSFPUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)8-1-4-10-12(7-8)19(9-2-3-9)18-11(5-6-20)13(10)21/h1,4,7,9,20H,2-3,5-6H2.
What are the key properties of 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one has a molecular weight of 298.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one is sourced from PubChem (CID 163218876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).