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

C19H21F3N2O2 — CID 164628567

IUPACethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCCCC2
InChIInChI=1S/C19H21F3N2O2/c1-2-26-17(25)12-24-16-7-5-3-4-6-15(16)18(23-24)13-8-10-14(11-9-13)19(20,21)22/h8-11H,2-7,12H2,1H3
InChIKeyWOERTJPEDOUEDS-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.40
Rot. Bonds4

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

ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate (PubChem CID 164628567) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate
PubChem CID164628567
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Nameethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCCCC2
InChIInChI=1S/C19H21F3N2O2/c1-2-26-17(25)12-24-16-7-5-3-4-6-15(16)18(23-24)13-8-10-14(11-9-13)19(20,21)22/h8-11H,2-7,12H2,1H3
InChIKeyWOERTJPEDOUEDS-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate (CID 164628567) is ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCCCC2.
What is the InChIKey of ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate?
The InChIKey is WOERTJPEDOUEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c1-2-26-17(25)12-24-16-7-5-3-4-6-15(16)18(23-24)13-8-10-14(11-9-13)19(20,21)22/h8-11H,2-7,12H2,1H3.
What are the key properties of ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate?
ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate has a molecular weight of 366.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate is sourced from PubChem (CID 164628567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).