ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate

C13H14ClN3O3 — CID 112707174

IUPACethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(N)c1Cl
InChIInChI=1S/C13H14ClN3O3/c1-3-20-13(18)11-10(14)12(15)17(16-11)8-4-6-9(19-2)7-5-8/h4-7H,3,15H2,1-2H3
InChIKeyVGLADNZOIGWERU-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.29
Rot. Bonds4

About ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate

ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 112707174) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID112707174
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Nameethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(N)c1Cl
InChIInChI=1S/C13H14ClN3O3/c1-3-20-13(18)11-10(14)12(15)17(16-11)8-4-6-9(19-2)7-5-8/h4-7H,3,15H2,1-2H3
InChIKeyVGLADNZOIGWERU-UHFFFAOYSA-N
XLogP2.29
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 112707174) is ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(N)c1Cl.
What is the InChIKey of ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is VGLADNZOIGWERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-3-20-13(18)11-10(14)12(15)17(16-11)8-4-6-9(19-2)7-5-8/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 295.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 112707174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).