(2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C13H11Cl2FN2O2 — CID 46693449

IUPAC(2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C13H11Cl2FN2O2/c1-7-11(12(15)18(2)17-7)13(19)20-6-8-9(14)4-3-5-10(8)16/h3-5H,6H2,1-2H3
InChIKeyLVIZRQQEBNJUKD-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.53
Rot. Bonds3

About (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

(2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 46693449) has the molecular formula C13H11Cl2FN2O2 and a molecular weight of 317.15 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID46693449
Molecular FormulaC13H11Cl2FN2O2
Molecular Weight317.15 g/mol
Exact Mass316.02
IUPAC Name(2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C13H11Cl2FN2O2/c1-7-11(12(15)18(2)17-7)13(19)20-6-8-9(14)4-3-5-10(8)16/h3-5H,6H2,1-2H3
InChIKeyLVIZRQQEBNJUKD-UHFFFAOYSA-N
XLogP3.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
(5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate
CID 115619516
(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91743056
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-chloro-6-fluorophenyl)propan-2-yl]hydrazine
CID 105216057
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24619119
(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3626411
(2-chloro-6-fluorophenyl)methyl naphthalene-1-carboxylate
CID 954125
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 46693449) is (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is LVIZRQQEBNJUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O2/c1-7-11(12(15)18(2)17-7)13(19)20-6-8-9(14)4-3-5-10(8)16/h3-5H,6H2,1-2H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
(2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 317.15 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46693449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).