5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C9H11F3N2O3 — CID 170168459

IUPAC5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESCOCC(C)c1[nH]nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H11F3N2O3/c1-4(3-17-2)6-5(8(15)16)7(14-13-6)9(10,11)12/h4H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFSXMJEWLIPQFSS-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.88
Rot. Bonds4

About 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 170168459) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID170168459
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESCOCC(C)c1[nH]nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H11F3N2O3/c1-4(3-17-2)6-5(8(15)16)7(14-13-6)9(10,11)12/h4H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFSXMJEWLIPQFSS-UHFFFAOYSA-N
XLogP1.88
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CID 170168459) is 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is COCC(C)c1[nH]nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is FSXMJEWLIPQFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-4(3-17-2)6-5(8(15)16)7(14-13-6)9(10,11)12/h4H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 170168459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).