(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C20H21F3N2O3 — CID 91643163

IUPAC(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCc1c(C(=O)OC2C3CCOC3C2(C)C)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3/c1-11-15(18(26)28-17-14-7-8-27-16(14)19(17,2)3)10-24-25(11)13-6-4-5-12(9-13)20(21,22)23/h4-6,9-10,14,16-17H,7-8H2,1-3H3
InChIKeyVPWOAMUVCHCEGY-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.17
Rot. Bonds3

About (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 91643163) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID91643163
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCc1c(C(=O)OC2C3CCOC3C2(C)C)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3/c1-11-15(18(26)28-17-14-7-8-27-16(14)19(17,2)3)10-24-25(11)13-6-4-5-12(9-13)20(21,22)23/h4-6,9-10,14,16-17H,7-8H2,1-3H3
InChIKeyVPWOAMUVCHCEGY-UHFFFAOYSA-N
XLogP4.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 91643163) is (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is Cc1c(C(=O)OC2C3CCOC3C2(C)C)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is VPWOAMUVCHCEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-11-15(18(26)28-17-14-7-8-27-16(14)19(17,2)3)10-24-25(11)13-6-4-5-12(9-13)20(21,22)23/h4-6,9-10,14,16-17H,7-8H2,1-3H3.
What are the key properties of (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 91643163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).