1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane

C17H15ClF3N3O2 — CID 145441016

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C15H9ClF3N3O2.C2H6/c16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;1-2/h1-5,7H,6H2,(H,23,24);1-2H3
InChIKeyBXSGPUOPLRIQSZ-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.88
Rot. Bonds3

About 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane

1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane (PubChem CID 145441016) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
PubChem CID145441016
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C15H9ClF3N3O2.C2H6/c16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;1-2/h1-5,7H,6H2,(H,23,24);1-2H3
InChIKeyBXSGPUOPLRIQSZ-UHFFFAOYSA-N
XLogP4.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline
CID 138658494
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
CID 158099732
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methanol
CID 145441066
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 134178700
4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
CID 138658473
5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid
CID 134178437

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane (CID 145441016) is 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane is CC.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane?
The InChIKey is BXSGPUOPLRIQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2.C2H6/c16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;1-2/h1-5,7H,6H2,(H,23,24);1-2H3.
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane?
1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane has a molecular weight of 385.77 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane is sourced from PubChem (CID 145441016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).