5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole

C12H9Cl2F3N2O — CID 114798549

IUPAC5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1cccc(-n2nc(C(F)(F)F)c(CCl)c2Cl)c1
InChIInChI=1S/C12H9Cl2F3N2O/c1-20-8-4-2-3-7(5-8)19-11(14)9(6-13)10(18-19)12(15,16)17/h2-5H,6H2,1H3
InChIKeyHCHOJWLWVKKZMY-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.29
Rot. Bonds3

About 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole

5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 114798549) has the molecular formula C12H9Cl2F3N2O and a molecular weight of 325.12 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID114798549
Molecular FormulaC12H9Cl2F3N2O
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1cccc(-n2nc(C(F)(F)F)c(CCl)c2Cl)c1
InChIInChI=1S/C12H9Cl2F3N2O/c1-20-8-4-2-3-7(5-8)19-11(14)9(6-13)10(18-19)12(15,16)17/h2-5H,6H2,1H3
InChIKeyHCHOJWLWVKKZMY-UHFFFAOYSA-N
XLogP4.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.29
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-4-(chloromethyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 63173164
5-chloro-4-(chloromethyl)-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 43156610
5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 43333748
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968086
[5-chloro-1-(3-chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanol
CID 43333653
(4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride
CID 139231083
3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 114798880
5-chloro-3-cyclopropyl-1-(3-methoxyphenyl)pyrazole-4-carbonitrile
CID 114798809
4-(chloromethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
CID 114799000
5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 3622381
4-chloro-5-[(3-methoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidine
CID 132590511
1-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24664619

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole (CID 114798549) is 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole is COc1cccc(-n2nc(C(F)(F)F)c(CCl)c2Cl)c1.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is HCHOJWLWVKKZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N2O/c1-20-8-4-2-3-7(5-8)19-11(14)9(6-13)10(18-19)12(15,16)17/h2-5H,6H2,1H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 325.12 g/mol, XLogP of 4.29, 3 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-methoxyphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 114798549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).