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

C13H14ClFN2 — CID 63278715

IUPAC4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole
SMILESFc1ccc(Cn2cc(CCCCl)cn2)cc1
InChIInChI=1S/C13H14ClFN2/c14-7-1-2-12-8-16-17(10-12)9-11-3-5-13(15)6-4-11/h3-6,8,10H,1-2,7,9H2
InChIKeyOCPAIRNTNLNBFK-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.24
Rot. Bonds5

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

4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole (PubChem CID 63278715) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole
PubChem CID63278715
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole
SMILESFc1ccc(Cn2cc(CCCCl)cn2)cc1
InChIInChI=1S/C13H14ClFN2/c14-7-1-2-12-8-16-17(10-12)9-11-3-5-13(15)6-4-11/h3-6,8,10H,1-2,7,9H2
InChIKeyOCPAIRNTNLNBFK-UHFFFAOYSA-N
XLogP3.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.24
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 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole?
The IUPAC name of 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole (CID 63278715) is 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole.
What is the SMILES notation for 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole?
The canonical SMILES for 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole is Fc1ccc(Cn2cc(CCCCl)cn2)cc1.
What is the InChIKey of 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole?
The InChIKey is OCPAIRNTNLNBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c14-7-1-2-12-8-16-17(10-12)9-11-3-5-13(15)6-4-11/h3-6,8,10H,1-2,7,9H2.
What are the key properties of 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole?
4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole has a molecular weight of 252.72 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole is sourced from PubChem (CID 63278715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).