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

C11H8ClN2O3- — CID 7017314

IUPAC1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1ccn(COc2cccc(Cl)c2)n1
InChIInChI=1S/C11H9ClN2O3/c12-8-2-1-3-9(6-8)17-7-14-5-4-10(13-14)11(15)16/h1-6H,7H2,(H,15,16)/p-1
InChIKeyWUGZGUATQQXXSP-UHFFFAOYSA-M
MW251.65 g/mol
LogP0.94
Rot. Bonds4

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

1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 7017314) has the molecular formula C11H8ClN2O3- and a molecular weight of 251.65 g/mol. Its IUPAC name is 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate
PubChem CID7017314
Molecular FormulaC11H8ClN2O3-
Molecular Weight251.65 g/mol
Exact Mass251.02
IUPAC Name1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1ccn(COc2cccc(Cl)c2)n1
InChIInChI=1S/C11H9ClN2O3/c12-8-2-1-3-9(6-8)17-7-14-5-4-10(13-14)11(15)16/h1-6H,7H2,(H,15,16)/p-1
InChIKeyWUGZGUATQQXXSP-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

[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 4863104
1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19276484
1-[(3-chlorophenoxy)methyl]-N-(3-methoxypropyl)pyrazole-3-carboxamide
CID 19276667
1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
CID 7017316
1-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276584
1-[(3-chlorophenoxy)methyl]-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19276507
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472974
1-[(3-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19294711
methyl 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748828
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 91948555
1-[(3-chlorophenoxy)methyl]-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide
CID 98273354
1-[(3-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19284116

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate (CID 7017314) is 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate is O=C([O-])c1ccn(COc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is WUGZGUATQQXXSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClN2O3/c12-8-2-1-3-9(6-8)17-7-14-5-4-10(13-14)11(15)16/h1-6H,7H2,(H,15,16)/p-1.
What are the key properties of 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate?
1-[(3-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 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 7017314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).