methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate

C15H9ClF8N4O3 — CID 87378000

IUPACmethyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cnc1Cl
InChIInChI=1S/C15H9ClF8N4O3/c1-28-8(7(14(19,20)21)9(27-28)13(17,18)15(22,23)24)11(29)26-5-3-6(12(30)31-2)10(16)25-4-5/h3-4H,1-2H3,(H,26,29)
InChIKeyDMHHBNMIENMGNR-UHFFFAOYSA-N
MW480.70 g/mol
LogP4.18
Rot. Bonds4

About methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate

methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate (PubChem CID 87378000) has the molecular formula C15H9ClF8N4O3 and a molecular weight of 480.70 g/mol. Its IUPAC name is methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate
PubChem CID87378000
Molecular FormulaC15H9ClF8N4O3
Molecular Weight480.70 g/mol
Exact Mass480.02
IUPAC Namemethyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cnc1Cl
InChIInChI=1S/C15H9ClF8N4O3/c1-28-8(7(14(19,20)21)9(27-28)13(17,18)15(22,23)24)11(29)26-5-3-6(12(30)31-2)10(16)25-4-5/h3-4H,1-2H3,(H,26,29)
InChIKeyDMHHBNMIENMGNR-UHFFFAOYSA-N
XLogP4.18
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate (CID 87378000) is methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate is COC(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C(F)(F)C(F)(F)F)nn2C)cnc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate?
The InChIKey is DMHHBNMIENMGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF8N4O3/c1-28-8(7(14(19,20)21)9(27-28)13(17,18)15(22,23)24)11(29)26-5-3-6(12(30)31-2)10(16)25-4-5/h3-4H,1-2H3,(H,26,29).
What are the key properties of methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate?
methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate has a molecular weight of 480.70 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 87378000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).