5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C9H11F3N2O2 — CID 67779088

IUPAC5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESCCCCc1[nH]nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-2-3-4-5-6(8(15)16)7(14-13-5)9(10,11)12/h2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyGLRQIFHGSPTEDJ-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.47
Rot. Bonds4

About 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 67779088) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID67779088
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESCCCCc1[nH]nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-2-3-4-5-6(8(15)16)7(14-13-5)9(10,11)12/h2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyGLRQIFHGSPTEDJ-UHFFFAOYSA-N
XLogP2.47
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CID 67779088) is 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is CCCCc1[nH]nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is GLRQIFHGSPTEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-3-4-5-6(8(15)16)7(14-13-5)9(10,11)12/h2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 236.19 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 67779088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).