1-(3-fluorobutyl)pyrazole-4-carboxylic acid

C8H11FN2O2 — CID 84660502

IUPAC1-(3-fluorobutyl)pyrazole-4-carboxylic acid
SMILESCC(F)CCn1cc(C(=O)O)cn1
InChIInChI=1S/C8H11FN2O2/c1-6(9)2-3-11-5-7(4-10-11)8(12)13/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyQTTOTGNTJLBBOH-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.33
Rot. Bonds4

About 1-(3-fluorobutyl)pyrazole-4-carboxylic acid

1-(3-fluorobutyl)pyrazole-4-carboxylic acid (PubChem CID 84660502) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 1-(3-fluorobutyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorobutyl)pyrazole-4-carboxylic acid
PubChem CID84660502
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name1-(3-fluorobutyl)pyrazole-4-carboxylic acid
SMILESCC(F)CCn1cc(C(=O)O)cn1
InChIInChI=1S/C8H11FN2O2/c1-6(9)2-3-11-5-7(4-10-11)8(12)13/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyQTTOTGNTJLBBOH-UHFFFAOYSA-N
XLogP1.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobutyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluorobutyl)pyrazole-4-carboxylic acid (CID 84660502) is 1-(3-fluorobutyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluorobutyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluorobutyl)pyrazole-4-carboxylic acid is CC(F)CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-(3-fluorobutyl)pyrazole-4-carboxylic acid?
The InChIKey is QTTOTGNTJLBBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-6(9)2-3-11-5-7(4-10-11)8(12)13/h4-6H,2-3H2,1H3,(H,12,13).
What are the key properties of 1-(3-fluorobutyl)pyrazole-4-carboxylic acid?
1-(3-fluorobutyl)pyrazole-4-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobutyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 84660502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).