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

C16H21ClN2O — CID 82700781

IUPAC4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole
SMILESCCc1nn(Cc2ccccc2OC)c(CC)c1CCl
InChIInChI=1S/C16H21ClN2O/c1-4-14-13(10-17)15(5-2)19(18-14)11-12-8-6-7-9-16(12)20-3/h6-9H,4-5,10-11H2,1-3H3
InChIKeyIZBBLRJMDMPNMS-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.80
Rot. Bonds6

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

4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole (PubChem CID 82700781) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole
PubChem CID82700781
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole
SMILESCCc1nn(Cc2ccccc2OC)c(CC)c1CCl
InChIInChI=1S/C16H21ClN2O/c1-4-14-13(10-17)15(5-2)19(18-14)11-12-8-6-7-9-16(12)20-3/h6-9H,4-5,10-11H2,1-3H3
InChIKeyIZBBLRJMDMPNMS-UHFFFAOYSA-N
XLogP3.80
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole
CID 114349051
1-[3,5-diethyl-1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 82697882
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 63810139
4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
CID 82699042
1-butyl-4-(chloromethyl)-3,5-diethylpyrazole
CID 82700348
[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82700758
[3,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methanamine
CID 105375116
3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole
CID 82703041
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanamine
CID 82697692
3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109402060
3-[5-methoxy-1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 115069281
3-chloro-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 63383373

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole (CID 82700781) is 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole is CCc1nn(Cc2ccccc2OC)c(CC)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole?
The InChIKey is IZBBLRJMDMPNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-4-14-13(10-17)15(5-2)19(18-14)11-12-8-6-7-9-16(12)20-3/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole?
4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole has a molecular weight of 292.81 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-diethyl-1-[(2-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 82700781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).