[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone

C15H17F3N2O3 — CID 9003908

IUPAC[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C3CCCCC[C@@H]3[C@@]2(O)C(F)(F)F)o1
InChIInChI=1S/C15H17F3N2O3/c1-9-7-8-12(23-9)13(21)20-14(22,15(16,17)18)10-5-3-2-4-6-11(10)19-20/h7-8,10,22H,2-6H2,1H3/t10-,14+/m0/s1
InChIKeyJARQNONDERZQLW-IINYFYTJSA-N
MW330.31 g/mol
LogP3.23
Rot. Bonds1

About [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone

[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 9003908) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone
PubChem CID9003908
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C3CCCCC[C@@H]3[C@@]2(O)C(F)(F)F)o1
InChIInChI=1S/C15H17F3N2O3/c1-9-7-8-12(23-9)13(21)20-14(22,15(16,17)18)10-5-3-2-4-6-11(10)19-20/h7-8,10,22H,2-6H2,1H3/t10-,14+/m0/s1
InChIKeyJARQNONDERZQLW-IINYFYTJSA-N
XLogP3.23
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone (CID 9003908) is [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2N=C3CCCCC[C@@H]3[C@@]2(O)C(F)(F)F)o1.
What is the InChIKey of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is JARQNONDERZQLW-IINYFYTJSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-9-7-8-12(23-9)13(21)20-14(22,15(16,17)18)10-5-3-2-4-6-11(10)19-20/h7-8,10,22H,2-6H2,1H3/t10-,14+/m0/s1.
What are the key properties of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone?
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 330.31 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 9003908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).