4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole

C13H15ClN2O — CID 39095673

IUPAC4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole
SMILESCCOc1ccc(-c2nn(C)cc2CCl)cc1
InChIInChI=1S/C13H15ClN2O/c1-3-17-12-6-4-10(5-7-12)13-11(8-14)9-16(2)15-13/h4-7,9H,3,8H2,1-2H3
InChIKeyPMFXIOCPDXTYFF-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.22
Rot. Bonds4

About 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole

4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole (PubChem CID 39095673) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole
PubChem CID39095673
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole
SMILESCCOc1ccc(-c2nn(C)cc2CCl)cc1
InChIInChI=1S/C13H15ClN2O/c1-3-17-12-6-4-10(5-7-12)13-11(8-14)9-16(2)15-13/h4-7,9H,3,8H2,1-2H3
InChIKeyPMFXIOCPDXTYFF-UHFFFAOYSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.22
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

2-[3-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]acetonitrile
CID 39097031
4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile
CID 75480452
[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-4-yl]methanamine
CID 79485113
4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one
CID 82444338
5-(4-ethoxyphenyl)-3-methylimidazol-4-amine
CID 62018469
3-(4-ethoxyphenyl)-1-propan-2-ylpyrazol-4-amine
CID 83222885
N,N-dimethyl-2-[4-[1-methyl-4-(methylaminomethyl)pyrazol-3-yl]phenoxy]ethanamine
CID 79490898
4-(4-ethoxyphenyl)-3-ethynyl-1-methylpyrazole
CID 166449783
3-(chloromethyl)-6-(4-ethoxyphenyl)-1-methylpyridin-2-one
CID 82517951
N-[[3-(3-ethoxyphenyl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79491562
2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile
CID 39097055
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline
CID 83075774

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole?
The IUPAC name of 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole (CID 39095673) is 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole?
The canonical SMILES for 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole is CCOc1ccc(-c2nn(C)cc2CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole?
The InChIKey is PMFXIOCPDXTYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-3-17-12-6-4-10(5-7-12)13-11(8-14)9-16(2)15-13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole?
4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole has a molecular weight of 250.73 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole is sourced from PubChem (CID 39095673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).