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

C9H10ClFN2 — CID 174747018

IUPAC5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole
SMILESC=CCn1nc(CC=CF)cc1Cl
InChIInChI=1S/C9H10ClFN2/c1-2-6-13-9(10)7-8(12-13)4-3-5-11/h2-3,5,7H,1,4,6H2
InChIKeyLABLRUMDISWHOP-UHFFFAOYSA-N
MW200.64 g/mol
LogP2.75
Rot. Bonds4

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

5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole (PubChem CID 174747018) has the molecular formula C9H10ClFN2 and a molecular weight of 200.64 g/mol. Its IUPAC name is 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole.

Molecular Properties

Compound Name5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole
PubChem CID174747018
Molecular FormulaC9H10ClFN2
Molecular Weight200.64 g/mol
Exact Mass200.05
IUPAC Name5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole
SMILESC=CCn1nc(CC=CF)cc1Cl
InChIInChI=1S/C9H10ClFN2/c1-2-6-13-9(10)7-8(12-13)4-3-5-11/h2-3,5,7H,1,4,6H2
InChIKeyLABLRUMDISWHOP-UHFFFAOYSA-N
XLogP2.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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?
The IUPAC name of 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole (CID 174747018) is 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole.
What is the SMILES notation for 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole?
The canonical SMILES for 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole is C=CCn1nc(CC=CF)cc1Cl.
What is the InChIKey of 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole?
The InChIKey is LABLRUMDISWHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2/c1-2-6-13-9(10)7-8(12-13)4-3-5-11/h2-3,5,7H,1,4,6H2.
What are the key properties of 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole?
5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole has a molecular weight of 200.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole is sourced from PubChem (CID 174747018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).