methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate

C21H15ClF3N5O3 — CID 135169561

IUPACmethyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)C2=C(C(F)(F)F)N(c3cncc4ccccc34)NC2)cc1Cl
InChIInChI=1S/C21H15ClF3N5O3/c1-33-20(32)17-15(22)6-12(8-27-17)29-19(31)14-9-28-30(18(14)21(23,24)25)16-10-26-7-11-4-2-3-5-13(11)16/h2-8,10,28H,9H2,1H3,(H,29,31)
InChIKeyAMNNZSYWYLFYSM-UHFFFAOYSA-N
MW477.83 g/mol
LogP3.85
Rot. Bonds4

About methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate

methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 135169561) has the molecular formula C21H15ClF3N5O3 and a molecular weight of 477.83 g/mol. Its IUPAC name is methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate
PubChem CID135169561
Molecular FormulaC21H15ClF3N5O3
Molecular Weight477.83 g/mol
Exact Mass477.08
IUPAC Namemethyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)C2=C(C(F)(F)F)N(c3cncc4ccccc34)NC2)cc1Cl
InChIInChI=1S/C21H15ClF3N5O3/c1-33-20(32)17-15(22)6-12(8-27-17)29-19(31)14-9-28-30(18(14)21(23,24)25)16-10-26-7-11-4-2-3-5-13(11)16/h2-8,10,28H,9H2,1H3,(H,29,31)
InChIKeyAMNNZSYWYLFYSM-UHFFFAOYSA-N
XLogP3.85
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate (CID 135169561) is methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1ncc(NC(=O)C2=C(C(F)(F)F)N(c3cncc4ccccc34)NC2)cc1Cl.
What is the InChIKey of methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is AMNNZSYWYLFYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3/c1-33-20(32)17-15(22)6-12(8-27-17)29-19(31)14-9-28-30(18(14)21(23,24)25)16-10-26-7-11-4-2-3-5-13(11)16/h2-8,10,28H,9H2,1H3,(H,29,31).
What are the key properties of methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate?
methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 477.83 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[[2-isoquinolin-4-yl-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 135169561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).