4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole

C16H20ClFN2 — CID 114349051

IUPAC4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole
SMILESCCc1nn(Cc2ccc(F)cc2C)c(CC)c1CCl
InChIInChI=1S/C16H20ClFN2/c1-4-15-14(9-17)16(5-2)20(19-15)10-12-6-7-13(18)8-11(12)3/h6-8H,4-5,9-10H2,1-3H3
InChIKeyFTPFCEQGSDFIOQ-UHFFFAOYSA-N
MW294.80 g/mol
LogP4.24
Rot. Bonds5

About 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole

4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole (PubChem CID 114349051) has the molecular formula C16H20ClFN2 and a molecular weight of 294.80 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole
PubChem CID114349051
Molecular FormulaC16H20ClFN2
Molecular Weight294.80 g/mol
Exact Mass294.13
IUPAC Name4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole
SMILESCCc1nn(Cc2ccc(F)cc2C)c(CC)c1CCl
InChIInChI=1S/C16H20ClFN2/c1-4-15-14(9-17)16(5-2)20(19-15)10-12-6-7-13(18)8-11(12)3/h6-8H,4-5,9-10H2,1-3H3
InChIKeyFTPFCEQGSDFIOQ-UHFFFAOYSA-N
XLogP4.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 54.24
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-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole (CID 114349051) is 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole is CCc1nn(Cc2ccc(F)cc2C)c(CC)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole?
The InChIKey is FTPFCEQGSDFIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2/c1-4-15-14(9-17)16(5-2)20(19-15)10-12-6-7-13(18)8-11(12)3/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole?
4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole has a molecular weight of 294.80 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 114349051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).