methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate

C13H11F3N2O3 — CID 57225717

IUPACmethyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate
SMILESCOC(=O)C12CN=NC1c1ccc(C(F)(F)F)cc1OC2
InChIInChI=1S/C13H11F3N2O3/c1-20-11(19)12-5-17-18-10(12)8-3-2-7(13(14,15)16)4-9(8)21-6-12/h2-4,10H,5-6H2,1H3
InChIKeySCGXATUWIOYEBF-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.76
Rot. Bonds1

About methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate

methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate (PubChem CID 57225717) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate
PubChem CID57225717
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Namemethyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate
SMILESCOC(=O)C12CN=NC1c1ccc(C(F)(F)F)cc1OC2
InChIInChI=1S/C13H11F3N2O3/c1-20-11(19)12-5-17-18-10(12)8-3-2-7(13(14,15)16)4-9(8)21-6-12/h2-4,10H,5-6H2,1H3
InChIKeySCGXATUWIOYEBF-UHFFFAOYSA-N
XLogP2.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate?
The IUPAC name of methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate (CID 57225717) is methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate is COC(=O)C12CN=NC1c1ccc(C(F)(F)F)cc1OC2.
What is the InChIKey of methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate?
The InChIKey is SCGXATUWIOYEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-20-11(19)12-5-17-18-10(12)8-3-2-7(13(14,15)16)4-9(8)21-6-12/h2-4,10H,5-6H2,1H3.
What are the key properties of methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate?
methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate is sourced from PubChem (CID 57225717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).