4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

C14H13F3N2O4S — CID 122506308

IUPAC4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESCn1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CCC3O)cn1
InChIInChI=1S/C14H13F3N2O4S/c1-19-7-8(6-18-19)23-11-4-5-12(24(21,22)14(15,16)17)13-9(11)2-3-10(13)20/h4-7,10,20H,2-3H2,1H3
InChIKeyITRMQDCHGNOXRF-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.49
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 122506308) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID122506308
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESCn1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CCC3O)cn1
InChIInChI=1S/C14H13F3N2O4S/c1-19-7-8(6-18-19)23-11-4-5-12(24(21,22)14(15,16)17)13-9(11)2-3-10(13)20/h4-7,10,20H,2-3H2,1H3
InChIKeyITRMQDCHGNOXRF-UHFFFAOYSA-N
XLogP2.49
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (CID 122506308) is 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is Cn1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CCC3O)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is ITRMQDCHGNOXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-19-7-8(6-18-19)23-11-4-5-12(24(21,22)14(15,16)17)13-9(11)2-3-10(13)20/h4-7,10,20H,2-3H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 362.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 122506308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).