methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate

C24H15ClF3N7O3 — CID 134610064

IUPACmethyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C24H15ClF3N7O3/c1-38-23(37)18-12-31-35(33-18)20-8-7-13(10-16(20)25)32-22(36)15-11-30-34(21(15)24(26,27)28)19-6-2-5-17-14(19)4-3-9-29-17/h2-12H,1H3,(H,32,36)
InChIKeyJSNNAKAHQPLIDQ-UHFFFAOYSA-N
MW541.88 g/mol
LogP4.71
Rot. Bonds5

About methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate

methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate (PubChem CID 134610064) has the molecular formula C24H15ClF3N7O3 and a molecular weight of 541.88 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate
PubChem CID134610064
Molecular FormulaC24H15ClF3N7O3
Molecular Weight541.88 g/mol
Exact Mass541.09
IUPAC Namemethyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C24H15ClF3N7O3/c1-38-23(37)18-12-31-35(33-18)20-8-7-13(10-16(20)25)32-22(36)15-11-30-34(21(15)24(26,27)28)19-6-2-5-17-14(19)4-3-9-29-17/h2-12H,1H3,(H,32,36)
InChIKeyJSNNAKAHQPLIDQ-UHFFFAOYSA-N
XLogP4.71
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.88
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate with MolForge

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Related Compounds

N-(5-chloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609817
methyl2-(3-chloro-5-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)pyridin-2-yl)-2H-1,2,3-triazole-4-carboxylate
CID 134609822
methyl 1-(3-chloro-5-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)pyridin-2-yl)-1H-1,2,3-triazole-4-carboxylate
CID 134609848
N-(5-chloro-2-methyl-4-(2H-1,2,3-triazol-2-yl)phenyl)-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609862
2-(3-chloro-5-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)pyridin-2-yl)-2H-1,2,3-triazole-4-carboxylic acid
CID 134609878
N-(5-chloro-6-(5-(methoxymethyl)-1H-1,2,3-triazol-1-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609884
N-(3-chloro-4-(4-(hydroxymethyl)-1H-pyrazol-1-yl)phenyl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609964
N-(5-chloro-6-(4-(methoxymethyl)-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610085
N-(3-chloro-4-(1H-1,2,3-triazol-1-yl)phenyl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610163
N-(5-chloro-2-fluoro-4-(2H-1,2,3-triazol-2-yl)phenyl)-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610225
N-(3-chloro-4-(2H-1,2,3-triazol-2-yl)phenyl)-1-(isoquinolin-8-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610236
2-(2-chloro-4-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)phenyl)-2H-1,2,3-triazole-4-carboxamide
CID 134610271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate (CID 134610064) is methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1.
What is the InChIKey of methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate?
The InChIKey is JSNNAKAHQPLIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N7O3/c1-38-23(37)18-12-31-35(33-18)20-8-7-13(10-16(20)25)32-22(36)15-11-30-34(21(15)24(26,27)28)19-6-2-5-17-14(19)4-3-9-29-17/h2-12H,1H3,(H,32,36).
What are the key properties of methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate?
methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate has a molecular weight of 541.88 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 134610064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).