4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole

C15H18ClFN2O — CID 104794815

IUPAC4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole
SMILESCOc1cccc(Cn2nc(C)c(C(C)Cl)c2C)c1F
InChIInChI=1S/C15H18ClFN2O/c1-9(16)14-10(2)18-19(11(14)3)8-12-6-5-7-13(20-4)15(12)17/h5-7,9H,8H2,1-4H3
InChIKeyVLKQTAWERKIPRM-UHFFFAOYSA-N
MW296.77 g/mol
LogP4.00
Rot. Bonds4

About 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole

4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 104794815) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole
PubChem CID104794815
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole
SMILESCOc1cccc(Cn2nc(C)c(C(C)Cl)c2C)c1F
InChIInChI=1S/C15H18ClFN2O/c1-9(16)14-10(2)18-19(11(14)3)8-12-6-5-7-13(20-4)15(12)17/h5-7,9H,8H2,1-4H3
InChIKeyVLKQTAWERKIPRM-UHFFFAOYSA-N
XLogP4.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole (CID 104794815) is 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole is COc1cccc(Cn2nc(C)c(C(C)Cl)c2C)c1F.
What is the InChIKey of 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is VLKQTAWERKIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-9(16)14-10(2)18-19(11(14)3)8-12-6-5-7-13(20-4)15(12)17/h5-7,9H,8H2,1-4H3.
What are the key properties of 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole?
4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 296.77 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 104794815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).