methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate

C13H11F3N2O2 — CID 170786908

IUPACmethyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(n2cc(C(F)(F)F)cn2)C=C1
InChIInChI=1S/C13H11F3N2O2/c1-20-12(19)9-3-2-4-11(6-5-9)18-8-10(7-17-18)13(14,15)16/h3-8H,2H2,1H3
InChIKeySQPNIJQNWFYKKY-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.80
Rot. Bonds2

About methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate

methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 170786908) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate
PubChem CID170786908
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(n2cc(C(F)(F)F)cn2)C=C1
InChIInChI=1S/C13H11F3N2O2/c1-20-12(19)9-3-2-4-11(6-5-9)18-8-10(7-17-18)13(14,15)16/h3-8H,2H2,1H3
InChIKeySQPNIJQNWFYKKY-UHFFFAOYSA-N
XLogP2.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate (CID 170786908) is methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate is COC(=O)C1=CCC=C(n2cc(C(F)(F)F)cn2)C=C1.
What is the InChIKey of methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is SQPNIJQNWFYKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-20-12(19)9-3-2-4-11(6-5-9)18-8-10(7-17-18)13(14,15)16/h3-8H,2H2,1H3.
What are the key properties of methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate?
methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(trifluoromethyl)pyrazol-1-yl]cyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 170786908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).