methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate

C12H11ClN2O3 — CID 7017645

IUPACmethyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccnn1COc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3/c1-17-12(16)11-6-7-14-15(11)8-18-10-4-2-9(13)3-5-10/h2-7H,8H2,1H3
InChIKeyPQFSDEKQNMWRDL-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate

methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 7017645) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate
PubChem CID7017645
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Namemethyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccnn1COc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3/c1-17-12(16)11-6-7-14-15(11)8-18-10-4-2-9(13)3-5-10/h2-7H,8H2,1H3
InChIKeyPQFSDEKQNMWRDL-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate (CID 7017645) is methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate is COC(=O)c1ccnn1COc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is PQFSDEKQNMWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-17-12(16)11-6-7-14-15(11)8-18-10-4-2-9(13)3-5-10/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate?
methyl 2-[(4-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 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 7017645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).