5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C8H8ClF3N2O2 — CID 61264352

IUPAC5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H8ClF3N2O2/c1-2-3-14-6(9)4(7(15)16)5(13-14)8(10,11)12/h2-3H2,1H3,(H,15,16)
InChIKeyDAMNOBLJTNGBEM-UHFFFAOYSA-N
MW256.61 g/mol
LogP2.66
Rot. Bonds3

About 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 61264352) has the molecular formula C8H8ClF3N2O2 and a molecular weight of 256.61 g/mol. Its IUPAC name is 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID61264352
Molecular FormulaC8H8ClF3N2O2
Molecular Weight256.61 g/mol
Exact Mass256.02
IUPAC Name5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H8ClF3N2O2/c1-2-3-14-6(9)4(7(15)16)5(13-14)8(10,11)12/h2-3H2,1H3,(H,15,16)
InChIKeyDAMNOBLJTNGBEM-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 61264352) is 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CCCn1nc(C(F)(F)F)c(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DAMNOBLJTNGBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2/c1-2-3-14-6(9)4(7(15)16)5(13-14)8(10,11)12/h2-3H2,1H3,(H,15,16).
What are the key properties of 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 256.61 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 61264352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).