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

C11H8ClN2O3- — CID 7017629

IUPAC2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1ccnn1COc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O3/c12-8-1-3-9(4-2-8)17-7-14-10(11(15)16)5-6-13-14/h1-6H,7H2,(H,15,16)/p-1
InChIKeyGYKLRPNBQKOMDP-UHFFFAOYSA-M
MW251.65 g/mol
LogP0.94
Rot. Bonds4

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

2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 7017629) has the molecular formula C11H8ClN2O3- and a molecular weight of 251.65 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate
PubChem CID7017629
Molecular FormulaC11H8ClN2O3-
Molecular Weight251.65 g/mol
Exact Mass251.02
IUPAC Name2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1ccnn1COc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O3/c12-8-1-3-9(4-2-8)17-7-14-10(11(15)16)5-6-13-14/h1-6H,7H2,(H,15,16)/p-1
InChIKeyGYKLRPNBQKOMDP-UHFFFAOYSA-M
XLogP0.94
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.65
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19507567
N-butan-2-yl-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507416
2-[(4-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19294713
2-[(4-chlorophenoxy)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 19507558
N-[3-(4-bromopyrazol-1-yl)propyl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19297661
2-[(4-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19284118
2-[(4-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478740
2-[(4-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19507370
2-[(4-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478737
2-[(4-chlorophenoxy)methyl]-N-(2-cyano-4-nitrophenyl)pyrazole-3-carboxamide
CID 19507566
2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19507397
2-[(4-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate (CID 7017629) is 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate is O=C([O-])c1ccnn1COc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is GYKLRPNBQKOMDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClN2O3/c12-8-1-3-9(4-2-8)17-7-14-10(11(15)16)5-6-13-14/h1-6H,7H2,(H,15,16)/p-1.
What are the key properties of 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate?
2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate has a molecular weight of 251.65 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 7017629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).