4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate

C13H16F3N2O2- — CID 4753179

IUPAC4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate
SMILESO=C([O-])CCCn1nc(C(F)(F)F)c2c1CCCCC2
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)/p-1
InChIKeyMRDPUIPVAFRUGL-UHFFFAOYSA-M
MW289.28 g/mol
LogP1.70
Rot. Bonds4

About 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate

4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate (PubChem CID 4753179) has the molecular formula C13H16F3N2O2- and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate
PubChem CID4753179
Molecular FormulaC13H16F3N2O2-
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate
SMILESO=C([O-])CCCn1nc(C(F)(F)F)c2c1CCCCC2
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)/p-1
InChIKeyMRDPUIPVAFRUGL-UHFFFAOYSA-M
XLogP1.70
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate?
The IUPAC name of 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate (CID 4753179) is 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate.
What is the SMILES notation for 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate?
The canonical SMILES for 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate is O=C([O-])CCCn1nc(C(F)(F)F)c2c1CCCCC2.
What is the InChIKey of 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate?
The InChIKey is MRDPUIPVAFRUGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)/p-1.
What are the key properties of 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate?
4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate has a molecular weight of 289.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]butanoate is sourced from PubChem (CID 4753179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).