methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate

C17H12ClF3N4O2 — CID 66587532

IUPACmethyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Cc2ccc(C(F)(F)F)nc2)nn1-c1ncccc1Cl
InChIInChI=1S/C17H12ClF3N4O2/c1-27-16(26)13-8-11(24-25(13)15-12(18)3-2-6-22-15)7-10-4-5-14(23-9-10)17(19,20)21/h2-6,8-9H,7H2,1H3
InChIKeyJHMXZXGJLNCGET-UHFFFAOYSA-N
MW396.76 g/mol
LogP3.71
Rot. Bonds4

About methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate

methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate (PubChem CID 66587532) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate
PubChem CID66587532
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Namemethyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Cc2ccc(C(F)(F)F)nc2)nn1-c1ncccc1Cl
InChIInChI=1S/C17H12ClF3N4O2/c1-27-16(26)13-8-11(24-25(13)15-12(18)3-2-6-22-15)7-10-4-5-14(23-9-10)17(19,20)21/h2-6,8-9H,7H2,1H3
InChIKeyJHMXZXGJLNCGET-UHFFFAOYSA-N
XLogP3.71
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate (CID 66587532) is methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate is COC(=O)c1cc(Cc2ccc(C(F)(F)F)nc2)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate?
The InChIKey is JHMXZXGJLNCGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c1-27-16(26)13-8-11(24-25(13)15-12(18)3-2-6-22-15)7-10-4-5-14(23-9-10)17(19,20)21/h2-6,8-9H,7H2,1H3.
What are the key properties of methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate?
methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate has a molecular weight of 396.76 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 66587532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).