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

C33H26Cl2F6N6O4 — CID 161116514

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane
SMILESC.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O2.C15H9ClF3N3O2.CH4/c1-2-26-16(25)15-13(17(19,20)21)9-24(23-15)8-10-3-4-14-11(5-10)6-12(18)7-22-14;16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;/h3-7,9H,2,8H2,1H3;1-5,7H,6H2,(H,23,24);1H4
InChIKeyUKJUDNGXNWEQPE-UHFFFAOYSA-N
MW755.50 g/mol
LogP8.81
Rot. Bonds7

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

1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane (PubChem CID 161116514) has the molecular formula C33H26Cl2F6N6O4 and a molecular weight of 755.50 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane
PubChem CID161116514
Molecular FormulaC33H26Cl2F6N6O4
Molecular Weight755.50 g/mol
Exact Mass754.13
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane
SMILESC.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O2.C15H9ClF3N3O2.CH4/c1-2-26-16(25)15-13(17(19,20)21)9-24(23-15)8-10-3-4-14-11(5-10)6-12(18)7-22-14;16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;/h3-7,9H,2,8H2,1H3;1-5,7H,6H2,(H,23,24);1H4
InChIKeyUKJUDNGXNWEQPE-UHFFFAOYSA-N
XLogP8.81
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.50
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 4-(2,4-dichlorophenyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-3-carboxylate
CID 89663465
2-[(3-Chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 134177814
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 134177815
1-[(3-Chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 134178209
Methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 134178270
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 134178714
1-[(3-Chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 135354636
1-[(3-Chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
CID 145441016
1-[(3-Chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 157691501
Lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
CID 158463475
Lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
CID 159481600
Lithium;5-chloro-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]pyrimidine-4-carboxylic acid;ethyl 5-chloro-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]pyrimidine-4-carboxylate;hydroxide
CID 161974432

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane (CID 161116514) is 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane is C.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.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;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane?
The InChIKey is UKJUDNGXNWEQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2.C15H9ClF3N3O2.CH4/c1-2-26-16(25)15-13(17(19,20)21)9-24(23-15)8-10-3-4-14-11(5-10)6-12(18)7-22-14;16-10-4-9-3-8(1-2-12(9)20-5-10)6-22-7-11(15(17,18)19)13(21-22)14(23)24;/h3-7,9H,2,8H2,1H3;1-5,7H,6H2,(H,23,24);1H4.
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane?
1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane has a molecular weight of 755.50 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylate;methane is sourced from PubChem (CID 161116514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).