5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole

C13H13Cl3N2O — CID 55172992

IUPAC5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole
SMILESCOCc1nn(Cc2cccc(Cl)c2)c(Cl)c1CCl
InChIInChI=1S/C13H13Cl3N2O/c1-19-8-12-11(6-14)13(16)18(17-12)7-9-3-2-4-10(15)5-9/h2-5H,6-8H2,1H3
InChIKeyKJTFNFLKDCNDKR-UHFFFAOYSA-N
MW319.62 g/mol
LogP4.12
Rot. Bonds5

About 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole

5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole (PubChem CID 55172992) has the molecular formula C13H13Cl3N2O and a molecular weight of 319.62 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole
PubChem CID55172992
Molecular FormulaC13H13Cl3N2O
Molecular Weight319.62 g/mol
Exact Mass318.01
IUPAC Name5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole
SMILESCOCc1nn(Cc2cccc(Cl)c2)c(Cl)c1CCl
InChIInChI=1S/C13H13Cl3N2O/c1-19-8-12-11(6-14)13(16)18(17-12)7-9-3-2-4-10(15)5-9/h2-5H,6-8H2,1H3
InChIKeyKJTFNFLKDCNDKR-UHFFFAOYSA-N
XLogP4.12
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 54.12
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

[5-chloro-1-[(3-chlorophenyl)methyl]-3-ethylpyrazol-4-yl]methanol
CID 55172991
5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole
CID 63279061
[1-[(3-chlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82697489
5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
CID 63279022
5-chloro-1-[(3-chlorophenyl)methyl]-3-propylpyrazole-4-carbaldehyde
CID 63278953
5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
CID 66014301
2-[1-[(3-chlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]-N-methylethanamine
CID 79223129
5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
CID 63278998
4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128432
1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
CID 55187475
[1-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol
CID 82203633
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole (CID 55172992) is 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole is COCc1nn(Cc2cccc(Cl)c2)c(Cl)c1CCl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole?
The InChIKey is KJTFNFLKDCNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O/c1-19-8-12-11(6-14)13(16)18(17-12)7-9-3-2-4-10(15)5-9/h2-5H,6-8H2,1H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole?
5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole has a molecular weight of 319.62 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-1-[(3-chlorophenyl)methyl]-3-(methoxymethyl)pyrazole is sourced from PubChem (CID 55172992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).