1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole

C12H12Cl2N2O — CID 94697073

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole
SMILESCOc1ccc(-n2nc(CCl)cc2C)cc1Cl
InChIInChI=1S/C12H12Cl2N2O/c1-8-5-9(7-13)15-16(8)10-3-4-12(17-2)11(14)6-10/h3-6H,7H2,1-2H3
InChIKeyOOHRBMNAXBNNSY-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.58
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole

1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole (PubChem CID 94697073) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole
PubChem CID94697073
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole
SMILESCOc1ccc(-n2nc(CCl)cc2C)cc1Cl
InChIInChI=1S/C12H12Cl2N2O/c1-8-5-9(7-13)15-16(8)10-3-4-12(17-2)11(14)6-10/h3-6H,7H2,1-2H3
InChIKeyOOHRBMNAXBNNSY-UHFFFAOYSA-N
XLogP3.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.58
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

3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole
CID 82129618
[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 82091856
3-(chloromethyl)-5-methyl-1-phenylpyrazole
CID 82126485
[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]methanamine
CID 62737585
N-[[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 84760406
[1-(3-chloro-4-methoxyphenyl)-5-pyridin-3-ylpyrazol-3-yl]methanamine
CID 82072849
6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79275792
[1-(3-chloro-4-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 95483572
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
1-(2-chloro-4,6-dimethylphenyl)-3-(chloromethyl)-5-methylpyrazole
CID 82134241
3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole
CID 71503614
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660941

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole (CID 94697073) is 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole is COc1ccc(-n2nc(CCl)cc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole?
The InChIKey is OOHRBMNAXBNNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-8-5-9(7-13)15-16(8)10-3-4-12(17-2)11(14)6-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole?
1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole has a molecular weight of 271.15 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole is sourced from PubChem (CID 94697073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).