5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride

C10H10ClFN2O — CID 87550984

IUPAC5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride
SMILESC=CCc1nn(CC=C)c(Cl)c1C(=O)F
InChIInChI=1S/C10H10ClFN2O/c1-3-5-7-8(10(12)15)9(11)14(13-7)6-4-2/h3-4H,1-2,5-6H2
InChIKeyHGAXLINPWHQAJP-UHFFFAOYSA-N
MW228.65 g/mol
LogP2.56
Rot. Bonds5

About 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride

5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride (PubChem CID 87550984) has the molecular formula C10H10ClFN2O and a molecular weight of 228.65 g/mol. Its IUPAC name is 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride.

Molecular Properties

Compound Name5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride
PubChem CID87550984
Molecular FormulaC10H10ClFN2O
Molecular Weight228.65 g/mol
Exact Mass228.05
IUPAC Name5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride
SMILESC=CCc1nn(CC=C)c(Cl)c1C(=O)F
InChIInChI=1S/C10H10ClFN2O/c1-3-5-7-8(10(12)15)9(11)14(13-7)6-4-2/h3-4H,1-2,5-6H2
InChIKeyHGAXLINPWHQAJP-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride?
The IUPAC name of 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride (CID 87550984) is 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride.
What is the SMILES notation for 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride?
The canonical SMILES for 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride is C=CCc1nn(CC=C)c(Cl)c1C(=O)F.
What is the InChIKey of 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride?
The InChIKey is HGAXLINPWHQAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O/c1-3-5-7-8(10(12)15)9(11)14(13-7)6-4-2/h3-4H,1-2,5-6H2.
What are the key properties of 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride?
5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride has a molecular weight of 228.65 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-bis(prop-2-enyl)pyrazole-4-carbonyl fluoride is sourced from PubChem (CID 87550984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).