methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate

C16H11ClF3N3O2 — CID 134178270

IUPACmethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C16H11ClF3N3O2/c1-25-15(24)13-6-14(16(18,19)20)23(22-13)8-9-2-3-12-10(4-9)5-11(17)7-21-12/h2-7H,8H2,1H3
InChIKeyGQVOOTCIVWXFNH-UHFFFAOYSA-N
MW369.73 g/mol
LogP3.94
Rot. Bonds3

About methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate

methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate (PubChem CID 134178270) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
PubChem CID134178270
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C16H11ClF3N3O2/c1-25-15(24)13-6-14(16(18,19)20)23(22-13)8-9-2-3-12-10(4-9)5-11(17)7-21-12/h2-7H,8H2,1H3
InChIKeyGQVOOTCIVWXFNH-UHFFFAOYSA-N
XLogP3.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate (CID 134178270) is methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate is COC(=O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate?
The InChIKey is GQVOOTCIVWXFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c1-25-15(24)13-6-14(16(18,19)20)23(22-13)8-9-2-3-12-10(4-9)5-11(17)7-21-12/h2-7H,8H2,1H3.
What are the key properties of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate?
methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate has a molecular weight of 369.73 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 134178270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).