2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid

C11H13F3N2O2 — CID 648619

IUPAC2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1CCCCC2
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h1-6H2,(H,17,18)
InChIKeyDFMVUFNGENZIPQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.26
Rot. Bonds2

About 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid

2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid (PubChem CID 648619) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid
PubChem CID648619
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1CCCCC2
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h1-6H2,(H,17,18)
InChIKeyDFMVUFNGENZIPQ-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid (CID 648619) is 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid is O=C(O)Cn1nc(C(F)(F)F)c2c1CCCCC2.
What is the InChIKey of 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid?
The InChIKey is DFMVUFNGENZIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h1-6H2,(H,17,18).
What are the key properties of 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid?
2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid has a molecular weight of 262.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 648619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).