ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate

C13H14ClN3O2 — CID 778101

IUPACethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N
InChIInChI=1S/C13H14ClN3O2/c1-2-19-13(18)11-7-16-17(12(11)15)8-9-3-5-10(14)6-4-9/h3-7H,2,8,15H2,1H3
InChIKeyXLJYQNIGQHYSHA-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.34
Rot. Bonds4

About ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 778101) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID778101
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N
InChIInChI=1S/C13H14ClN3O2/c1-2-19-13(18)11-7-16-17(12(11)15)8-9-3-5-10(14)6-4-9/h3-7H,2,8,15H2,1H3
InChIKeyXLJYQNIGQHYSHA-UHFFFAOYSA-N
XLogP2.34
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
CID 63278765
ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate
CID 23655881
ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 5-amino-1-(3-methoxypropyl)pyrazole-4-carboxylate
CID 67020934
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
CID 75360673
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 778101) is ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is XLJYQNIGQHYSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-19-13(18)11-7-16-17(12(11)15)8-9-3-5-10(14)6-4-9/h3-7H,2,8,15H2,1H3.
What are the key properties of ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 778101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).