4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole

C17H14ClFN2 — CID 61086439

IUPAC4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole
SMILESFc1cccc(CC(Cl)c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C17H14ClFN2/c18-17(10-13-5-4-6-15(19)9-13)14-11-20-21(12-14)16-7-2-1-3-8-16/h1-9,11-12,17H,10H2
InChIKeyDIUUIQVXYZXRRE-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.53
Rot. Bonds4

About 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole

4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole (PubChem CID 61086439) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole
PubChem CID61086439
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole
SMILESFc1cccc(CC(Cl)c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C17H14ClFN2/c18-17(10-13-5-4-6-15(19)9-13)14-11-20-21(12-14)16-7-2-1-3-8-16/h1-9,11-12,17H,10H2
InChIKeyDIUUIQVXYZXRRE-UHFFFAOYSA-N
XLogP4.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloro-3-methylbutyl)-1-phenylpyrazole
CID 61085631
(3-fluorophenyl)-(1-phenylpyrazol-4-yl)methanol
CID 61088951
2-[1-chloro-2-(3-fluorophenyl)ethyl]naphthalene
CID 63542658
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3,5-dimethylbenzene
CID 55225396
4-(1-chloro-2-cyclopentylethyl)-1-phenylpyrazole
CID 63433194
(2R)-2-[1-(3-fluorophenyl)pyrazol-4-yl]propanenitrile
CID 154721550
4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole
CID 103210673
(3-ethylphenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 105171096
3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol
CID 171861355
2-[1-chloro-2-(3-fluorophenyl)ethyl]furan
CID 63016663
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
2-chloro-3-[1-chloro-2-(3-fluorophenyl)ethyl]furan
CID 106689750

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole?
The IUPAC name of 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole (CID 61086439) is 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole?
The canonical SMILES for 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole is Fc1cccc(CC(Cl)c2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole?
The InChIKey is DIUUIQVXYZXRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-17(10-13-5-4-6-15(19)9-13)14-11-20-21(12-14)16-7-2-1-3-8-16/h1-9,11-12,17H,10H2.
What are the key properties of 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole?
4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole has a molecular weight of 300.76 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole is sourced from PubChem (CID 61086439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).