ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate

C14H14Cl2N2O3 — CID 116629715

IUPACethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1COc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H14Cl2N2O3/c1-3-20-14(19)12-7-17-18(2)13(12)8-21-11-5-9(15)4-10(16)6-11/h4-7H,3,8H2,1-2H3
InChIKeyPPJWGQBNBFGHOZ-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.48
Rot. Bonds5

About ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116629715) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116629715
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Nameethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1COc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H14Cl2N2O3/c1-3-20-14(19)12-7-17-18(2)13(12)8-21-11-5-9(15)4-10(16)6-11/h4-7H,3,8H2,1-2H3
InChIKeyPPJWGQBNBFGHOZ-UHFFFAOYSA-N
XLogP3.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629673
ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
ethyl 1-methyl-5-[(1-propylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116800021
ethyl 1-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116629798
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 107655048
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629640
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
CID 116629808
ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate
CID 116632491
ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate (CID 116629715) is ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1COc1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is PPJWGQBNBFGHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-3-20-14(19)12-7-17-18(2)13(12)8-21-11-5-9(15)4-10(16)6-11/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 329.18 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116629715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).