4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole

C12H10Cl4N2O — CID 28964659

IUPAC4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole
SMILESCc1nn(C)c(Oc2cc(Cl)c(Cl)cc2Cl)c1CCl
InChIInChI=1S/C12H10Cl4N2O/c1-6-7(5-13)12(18(2)17-6)19-11-4-9(15)8(14)3-10(11)16/h3-4H,5H2,1-2H3
InChIKeyVTDNHCINUWECHY-UHFFFAOYSA-N
MW340.04 g/mol
LogP5.22
Rot. Bonds3

About 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole

4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole (PubChem CID 28964659) has the molecular formula C12H10Cl4N2O and a molecular weight of 340.04 g/mol. Its IUPAC name is 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole
PubChem CID28964659
Molecular FormulaC12H10Cl4N2O
Molecular Weight340.04 g/mol
Exact Mass337.95
IUPAC Name4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole
SMILESCc1nn(C)c(Oc2cc(Cl)c(Cl)cc2Cl)c1CCl
InChIInChI=1S/C12H10Cl4N2O/c1-6-7(5-13)12(18(2)17-6)19-11-4-9(15)8(14)3-10(11)16/h3-4H,5H2,1-2H3
InChIKeyVTDNHCINUWECHY-UHFFFAOYSA-N
XLogP5.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.04
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazole
CID 28964844
4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
CID 107500426
2,4-dichloro-5-(1,3-dimethyl-4-pentylpyrazol-5-yl)oxyphenol
CID 68710129
methyl (2S)-2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638263
methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 91505394
[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 107500283
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711653
2,4-dichloro-5-[4-(cyclohexylmethyl)-1,3-dimethylpyrazol-5-yl]oxyphenol
CID 68710448
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
1-[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 54880706
[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 54898382
N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43283267

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole?
The IUPAC name of 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole (CID 28964659) is 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole is Cc1nn(C)c(Oc2cc(Cl)c(Cl)cc2Cl)c1CCl.
What is the InChIKey of 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole?
The InChIKey is VTDNHCINUWECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4N2O/c1-6-7(5-13)12(18(2)17-6)19-11-4-9(15)8(14)3-10(11)16/h3-4H,5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole?
4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole has a molecular weight of 340.04 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole is sourced from PubChem (CID 28964659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).