methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate

C12H11ClN2O3 — CID 671228

IUPACmethyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C12H11ClN2O3/c1-17-12(16)10-6-7-15(14-10)8-18-11-5-3-2-4-9(11)13/h2-7H,8H2,1H3
InChIKeyWUPSGPVLANYZDM-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.36
Rot. Bonds4

About methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate

methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 671228) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate
PubChem CID671228
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Namemethyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C12H11ClN2O3/c1-17-12(16)10-6-7-15(14-10)8-18-11-5-3-2-4-9(11)13/h2-7H,8H2,1H3
InChIKeyWUPSGPVLANYZDM-UHFFFAOYSA-N
XLogP2.36
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chlorophenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 892993
1-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 3245945
1-[(2-Chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 4773972
N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4865147
N-cyclopropyl-1-[(2,6-dichlorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4867070
1-[(2,6-dichlorophenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 7017297
methyl 1-[(4-chlorophenoxy)methyl]-1H-pyrazole-5-carboxylate
CID 7017645
N-butan-2-yl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19265186
1-[(2,6-dichlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19269922
1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide
CID 35528857
N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 35529635
1-[(2,6-dichlorophenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide
CID 39854432

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate (CID 671228) is methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(COc2ccccc2Cl)n1.
What is the InChIKey of methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is WUPSGPVLANYZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-17-12(16)10-6-7-15(14-10)8-18-11-5-3-2-4-9(11)13/h2-7H,8H2,1H3.
What are the key properties of methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate?
methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 671228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).