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

C11H12F3N2O2- — CID 7174634

IUPAC2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate
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)/p-1
InChIKeyDFMVUFNGENZIPQ-UHFFFAOYSA-M
MW261.22 g/mol
LogP0.92
Rot. Bonds2

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

2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate (PubChem CID 7174634) has the molecular formula C11H12F3N2O2- and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate
PubChem CID7174634
Molecular FormulaC11H12F3N2O2-
Molecular Weight261.22 g/mol
Exact Mass261.09
IUPAC Name2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate
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)/p-1
InChIKeyDFMVUFNGENZIPQ-UHFFFAOYSA-M
XLogP0.92
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
CID 788039
2-(3-(trifluoromethyl)-1H,4H,5H,6H,7H,8H-cyclohepta(c)pyrazol-1-yl)acetic acid
CID 648619
2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid
CID 653577
5,6,7,8-Tetrahydro-3-(trifluoromethyl)-1(4H)-cycloheptapyrazolebutanoic acid
CID 654323
5,6,7,8-tetrahydrocyclohepta[c]pyrazol-2(4H)-ylacetic acid
CID 3238266
methyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788041
Methyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788045
3-(Difluoromethyl)-5,6-dihydro-1(4H)-cyclopentapyrazoleacetic acid
CID 19614722
1-[2-(4-Morpholinyl)-2-oxoethyl]-3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole
CID 1259308
2-(3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid
CID 165740424
ethyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 17060238
(3-Trifluoromethyl-4,5,6,7-tetrahydroindazol-1-yl)-acetic acid tert-butyl ester
CID 68647733

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate?
The IUPAC name of 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate (CID 7174634) is 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate?
The canonical SMILES for 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate 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]acetate?
The InChIKey is DFMVUFNGENZIPQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate?
2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate has a molecular weight of 261.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]acetate is sourced from PubChem (CID 7174634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).