1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol

C8H10ClF3N2O3 — CID 170819193

IUPAC1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol
SMILESCn1nc(C(F)(F)F)c(C(O)C(O)CO)c1Cl
InChIInChI=1S/C8H10ClF3N2O3/c1-14-7(9)4(5(17)3(16)2-15)6(13-14)8(10,11)12/h3,5,15-17H,2H2,1H3
InChIKeyOBQXDBAIFHAYAQ-UHFFFAOYSA-N
MW274.63 g/mol
LogP0.48
Rot. Bonds3

About 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol

1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol (PubChem CID 170819193) has the molecular formula C8H10ClF3N2O3 and a molecular weight of 274.63 g/mol. Its IUPAC name is 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol
PubChem CID170819193
Molecular FormulaC8H10ClF3N2O3
Molecular Weight274.63 g/mol
Exact Mass274.03
IUPAC Name1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol
SMILESCn1nc(C(F)(F)F)c(C(O)C(O)CO)c1Cl
InChIInChI=1S/C8H10ClF3N2O3/c1-14-7(9)4(5(17)3(16)2-15)6(13-14)8(10,11)12/h3,5,15-17H,2H2,1H3
InChIKeyOBQXDBAIFHAYAQ-UHFFFAOYSA-N
XLogP0.48
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.63
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol?
The IUPAC name of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol (CID 170819193) is 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol.
What is the SMILES notation for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol?
The canonical SMILES for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol is Cn1nc(C(F)(F)F)c(C(O)C(O)CO)c1Cl.
What is the InChIKey of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol?
The InChIKey is OBQXDBAIFHAYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O3/c1-14-7(9)4(5(17)3(16)2-15)6(13-14)8(10,11)12/h3,5,15-17H,2H2,1H3.
What are the key properties of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol?
1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol has a molecular weight of 274.63 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol is sourced from PubChem (CID 170819193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).