methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate

C17H16ClF3N6O2 — CID 123742023

IUPACmethyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate
SMILESCCC1C=NC(C(F)(F)F)=NN1Cc1cc(C(=O)OC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C17H16ClF3N6O2/c1-3-11-8-23-16(17(19,20)21)25-26(11)9-10-7-13(15(28)29-2)27(24-10)14-12(18)5-4-6-22-14/h4-8,11H,3,9H2,1-2H3
InChIKeyJWIZJPMRGXRDIM-UHFFFAOYSA-N
MW428.80 g/mol
LogP3.25
Rot. Bonds5

About methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate

methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate (PubChem CID 123742023) has the molecular formula C17H16ClF3N6O2 and a molecular weight of 428.80 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate
PubChem CID123742023
Molecular FormulaC17H16ClF3N6O2
Molecular Weight428.80 g/mol
Exact Mass428.10
IUPAC Namemethyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate
SMILESCCC1C=NC(C(F)(F)F)=NN1Cc1cc(C(=O)OC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C17H16ClF3N6O2/c1-3-11-8-23-16(17(19,20)21)25-26(11)9-10-7-13(15(28)29-2)27(24-10)14-12(18)5-4-6-22-14/h4-8,11H,3,9H2,1-2H3
InChIKeyJWIZJPMRGXRDIM-UHFFFAOYSA-N
XLogP3.25
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate (CID 123742023) is methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate is CCC1C=NC(C(F)(F)F)=NN1Cc1cc(C(=O)OC)n(-c2ncccc2Cl)n1.
What is the InChIKey of methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate?
The InChIKey is JWIZJPMRGXRDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O2/c1-3-11-8-23-16(17(19,20)21)25-26(11)9-10-7-13(15(28)29-2)27(24-10)14-12(18)5-4-6-22-14/h4-8,11H,3,9H2,1-2H3.
What are the key properties of methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate?
methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate has a molecular weight of 428.80 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-pyridinyl)-3-[[6-ethyl-3-(trifluoromethyl)-6H-1,2,4-triazin-1-yl]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 123742023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).