3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol

C17H19ClF3N3O2 — CID 168595352

IUPAC3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1
InChIInChI=1S/C17H19ClF3N3O2/c18-13-7-10(22-8-11(26)9-25)5-6-15(13)24-14-4-2-1-3-12(14)16(23-24)17(19,20)21/h5-7,11,22,25-26H,1-4,8-9H2
InChIKeyIVZMTCMUFFEPQH-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.19
Rot. Bonds5

About 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol

3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol (PubChem CID 168595352) has the molecular formula C17H19ClF3N3O2 and a molecular weight of 389.81 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol
PubChem CID168595352
Molecular FormulaC17H19ClF3N3O2
Molecular Weight389.81 g/mol
Exact Mass389.11
IUPAC Name3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1
InChIInChI=1S/C17H19ClF3N3O2/c18-13-7-10(22-8-11(26)9-25)5-6-15(13)24-14-4-2-1-3-12(14)16(23-24)17(19,20)21/h5-7,11,22,25-26H,1-4,8-9H2
InChIKeyIVZMTCMUFFEPQH-UHFFFAOYSA-N
XLogP3.19
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol?
The IUPAC name of 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol (CID 168595352) is 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol is OCC(O)CNc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol?
The InChIKey is IVZMTCMUFFEPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O2/c18-13-7-10(22-8-11(26)9-25)5-6-15(13)24-14-4-2-1-3-12(14)16(23-24)17(19,20)21/h5-7,11,22,25-26H,1-4,8-9H2.
What are the key properties of 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol?
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol has a molecular weight of 389.81 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol is sourced from PubChem (CID 168595352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).