3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol

C13H13ClF3N3O2 — CID 168595995

IUPAC3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H13ClF3N3O2/c14-9-2-1-3-10(18-6-8(22)7-21)12(9)20-5-4-11(19-20)13(15,16)17/h1-5,8,18,21-22H,6-7H2
InChIKeyWRGFKSJLAQVMPL-UHFFFAOYSA-N
MW335.71 g/mol
LogP2.31
Rot. Bonds5

About 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol

3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol (PubChem CID 168595995) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol
PubChem CID168595995
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC Name3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H13ClF3N3O2/c14-9-2-1-3-10(18-6-8(22)7-21)12(9)20-5-4-11(19-20)13(15,16)17/h1-5,8,18,21-22H,6-7H2
InChIKeyWRGFKSJLAQVMPL-UHFFFAOYSA-N
XLogP2.31
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol?
The IUPAC name of 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol (CID 168595995) is 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol is OCC(O)CNc1cccc(Cl)c1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol?
The InChIKey is WRGFKSJLAQVMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c14-9-2-1-3-10(18-6-8(22)7-21)12(9)20-5-4-11(19-20)13(15,16)17/h1-5,8,18,21-22H,6-7H2.
What are the key properties of 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol?
3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol has a molecular weight of 335.71 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]propane-1,2-diol is sourced from PubChem (CID 168595995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).