3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline

C17H15ClF3N3O — CID 138658494

IUPAC3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline
SMILESCCOCc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O/c1-2-25-10-13-9-24(23-16(13)17(19,20)21)8-11-3-4-15-12(5-11)6-14(18)7-22-15/h3-7,9H,2,8,10H2,1H3
InChIKeyIIATWUQNBSEMNJ-UHFFFAOYSA-N
MW369.77 g/mol
LogP4.69
Rot. Bonds5

About 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline

3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline (PubChem CID 138658494) has the molecular formula C17H15ClF3N3O and a molecular weight of 369.77 g/mol. Its IUPAC name is 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline.

Molecular Properties

Compound Name3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline
PubChem CID138658494
Molecular FormulaC17H15ClF3N3O
Molecular Weight369.77 g/mol
Exact Mass369.09
IUPAC Name3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline
SMILESCCOCc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O/c1-2-25-10-13-9-24(23-16(13)17(19,20)21)8-11-3-4-15-12(5-11)6-14(18)7-22-15/h3-7,9H,2,8,10H2,1H3
InChIKeyIIATWUQNBSEMNJ-UHFFFAOYSA-N
XLogP4.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline?
The IUPAC name of 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline (CID 138658494) is 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline.
What is the SMILES notation for 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline?
The canonical SMILES for 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline is CCOCc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.
What is the InChIKey of 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline?
The InChIKey is IIATWUQNBSEMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O/c1-2-25-10-13-9-24(23-16(13)17(19,20)21)8-11-3-4-15-12(5-11)6-14(18)7-22-15/h3-7,9H,2,8,10H2,1H3.
What are the key properties of 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline?
3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline has a molecular weight of 369.77 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline is sourced from PubChem (CID 138658494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).