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

C8H8ClF3N2O4 — CID 170825340

IUPAC3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid
SMILESCn1nc(C(F)(F)F)c(C(O)C(O)C(=O)O)c1Cl
InChIInChI=1S/C8H8ClF3N2O4/c1-14-6(9)2(3(15)4(16)7(17)18)5(13-14)8(10,11)12/h3-4,15-16H,1H3,(H,17,18)
InChIKeyDPVZDHXBUXYYKV-UHFFFAOYSA-N
MW288.61 g/mol
LogP0.57
Rot. Bonds3

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

3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid (PubChem CID 170825340) has the molecular formula C8H8ClF3N2O4 and a molecular weight of 288.61 g/mol. Its IUPAC name is 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid
PubChem CID170825340
Molecular FormulaC8H8ClF3N2O4
Molecular Weight288.61 g/mol
Exact Mass288.01
IUPAC Name3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid
SMILESCn1nc(C(F)(F)F)c(C(O)C(O)C(=O)O)c1Cl
InChIInChI=1S/C8H8ClF3N2O4/c1-14-6(9)2(3(15)4(16)7(17)18)5(13-14)8(10,11)12/h3-4,15-16H,1H3,(H,17,18)
InChIKeyDPVZDHXBUXYYKV-UHFFFAOYSA-N
XLogP0.57
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.61
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propane-1,2,3-triol
CID 170819193
1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 2783021
5-chloro-1,4-dimethyl-3-(trifluoromethyl)pyrazole;ethane
CID 143994582
[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
CID 1476999
1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 19754695
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 14836867
methyl 2,3-dichloro-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 22380987
5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 139722098
N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 25013546
1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 86629852
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid
CID 86711673
2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid
CID 83887374

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid (CID 170825340) is 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid is Cn1nc(C(F)(F)F)c(C(O)C(O)C(=O)O)c1Cl.
What is the InChIKey of 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid?
The InChIKey is DPVZDHXBUXYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O4/c1-14-6(9)2(3(15)4(16)7(17)18)5(13-14)8(10,11)12/h3-4,15-16H,1H3,(H,17,18).
What are the key properties of 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid?
3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid has a molecular weight of 288.61 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170825340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).