5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid

C10H10ClFN2O2 — CID 67003918

IUPAC5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid
SMILESC=CCn1nc(CC=CF)c(C(=O)O)c1Cl
InChIInChI=1S/C10H10ClFN2O2/c1-2-6-14-9(11)8(10(15)16)7(13-14)4-3-5-12/h2-3,5H,1,4,6H2,(H,15,16)
InChIKeyPNYPTZIJJUZVQA-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.45
Rot. Bonds5

About 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid

5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid (PubChem CID 67003918) has the molecular formula C10H10ClFN2O2 and a molecular weight of 244.65 g/mol. Its IUPAC name is 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid
PubChem CID67003918
Molecular FormulaC10H10ClFN2O2
Molecular Weight244.65 g/mol
Exact Mass244.04
IUPAC Name5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid
SMILESC=CCn1nc(CC=CF)c(C(=O)O)c1Cl
InChIInChI=1S/C10H10ClFN2O2/c1-2-6-14-9(11)8(10(15)16)7(13-14)4-3-5-12/h2-3,5H,1,4,6H2,(H,15,16)
InChIKeyPNYPTZIJJUZVQA-UHFFFAOYSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid (CID 67003918) is 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid is C=CCn1nc(CC=CF)c(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid?
The InChIKey is PNYPTZIJJUZVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O2/c1-2-6-14-9(11)8(10(15)16)7(13-14)4-3-5-12/h2-3,5H,1,4,6H2,(H,15,16).
What are the key properties of 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid?
5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid has a molecular weight of 244.65 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid is sourced from PubChem (CID 67003918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).