methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate

C16H11ClF3N5O2 — CID 66587467

IUPACmethyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(C(F)(F)F)cn2)nn1-c1ncccc1Cl
InChIInChI=1S/C16H11ClF3N5O2/c1-27-15(26)11-7-13(24-25(11)14-10(17)3-2-6-21-14)23-12-5-4-9(8-22-12)16(18,19)20/h2-8H,1H3,(H,22,23,24)
InChIKeyZDEKGXKFTMZWRG-UHFFFAOYSA-N
MW397.74 g/mol
LogP3.86
Rot. Bonds4

About methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate

methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate (PubChem CID 66587467) has the molecular formula C16H11ClF3N5O2 and a molecular weight of 397.74 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate
PubChem CID66587467
Molecular FormulaC16H11ClF3N5O2
Molecular Weight397.74 g/mol
Exact Mass397.06
IUPAC Namemethyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(C(F)(F)F)cn2)nn1-c1ncccc1Cl
InChIInChI=1S/C16H11ClF3N5O2/c1-27-15(26)11-7-13(24-25(11)14-10(17)3-2-6-21-14)23-12-5-4-9(8-22-12)16(18,19)20/h2-8H,1H3,(H,22,23,24)
InChIKeyZDEKGXKFTMZWRG-UHFFFAOYSA-N
XLogP3.86
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate (CID 66587467) is methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate is COC(=O)c1cc(Nc2ccc(C(F)(F)F)cn2)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate?
The InChIKey is ZDEKGXKFTMZWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2/c1-27-15(26)11-7-13(24-25(11)14-10(17)3-2-6-21-14)23-12-5-4-9(8-22-12)16(18,19)20/h2-8H,1H3,(H,22,23,24).
What are the key properties of methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate?
methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate has a molecular weight of 397.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-5-carboxylate is sourced from PubChem (CID 66587467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).