1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one

C9H9F3N2O — CID 57367073

IUPAC1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one
SMILESCn1nc(C(F)(F)F)c2c1CCC(=O)C2
InChIInChI=1S/C9H9F3N2O/c1-14-7-3-2-5(15)4-6(7)8(13-14)9(10,11)12/h2-4H2,1H3
InChIKeyUPCXQVWPNDKDRM-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.50
Rot. Bonds

About 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one

1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one (PubChem CID 57367073) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one
PubChem CID57367073
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one
SMILESCn1nc(C(F)(F)F)c2c1CCC(=O)C2
InChIInChI=1S/C9H9F3N2O/c1-14-7-3-2-5(15)4-6(7)8(13-14)9(10,11)12/h2-4H2,1H3
InChIKeyUPCXQVWPNDKDRM-UHFFFAOYSA-N
XLogP1.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one (CID 57367073) is 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one is Cn1nc(C(F)(F)F)c2c1CCC(=O)C2.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one?
The InChIKey is UPCXQVWPNDKDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-14-7-3-2-5(15)4-6(7)8(13-14)9(10,11)12/h2-4H2,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one?
1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one has a molecular weight of 218.18 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-5-one is sourced from PubChem (CID 57367073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).