1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole

C13H13Cl2FN2 — CID 112654315

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
SMILESCCC(Cl)c1cnn(Cc2cccc(F)c2Cl)c1
InChIInChI=1S/C13H13Cl2FN2/c1-2-11(14)10-6-17-18(8-10)7-9-4-3-5-12(16)13(9)15/h3-6,8,11H,2,7H2,1H3
InChIKeyALUSQIJMIHLGBT-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.41
Rot. Bonds4

About 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole

1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole (PubChem CID 112654315) has the molecular formula C13H13Cl2FN2 and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
PubChem CID112654315
Molecular FormulaC13H13Cl2FN2
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
SMILESCCC(Cl)c1cnn(Cc2cccc(F)c2Cl)c1
InChIInChI=1S/C13H13Cl2FN2/c1-2-11(14)10-6-17-18(8-10)7-9-4-3-5-12(16)13(9)15/h3-6,8,11H,2,7H2,1H3
InChIKeyALUSQIJMIHLGBT-UHFFFAOYSA-N
XLogP4.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole (CID 112654315) is 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole is CCC(Cl)c1cnn(Cc2cccc(F)c2Cl)c1.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole?
The InChIKey is ALUSQIJMIHLGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2/c1-2-11(14)10-6-17-18(8-10)7-9-4-3-5-12(16)13(9)15/h3-6,8,11H,2,7H2,1H3.
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole?
1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole has a molecular weight of 287.17 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole is sourced from PubChem (CID 112654315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).