ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate

C22H23ClN4O3 — CID 86589889

IUPACethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate
SMILESCCOC(=O)CN(Cc1nn(Cc2ccccc2)cc1N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3/c1-2-30-21(28)15-26(22(29)17-8-10-18(23)11-9-17)14-20-19(24)13-27(25-20)12-16-6-4-3-5-7-16/h3-11,13H,2,12,14-15,24H2,1H3
InChIKeyLORREJSDKSJJTO-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.37
Rot. Bonds8

About ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate

ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate (PubChem CID 86589889) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate
PubChem CID86589889
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Nameethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate
SMILESCCOC(=O)CN(Cc1nn(Cc2ccccc2)cc1N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3/c1-2-30-21(28)15-26(22(29)17-8-10-18(23)11-9-17)14-20-19(24)13-27(25-20)12-16-6-4-3-5-7-16/h3-11,13H,2,12,14-15,24H2,1H3
InChIKeyLORREJSDKSJJTO-UHFFFAOYSA-N
XLogP3.37
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate (CID 86589889) is ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate is CCOC(=O)CN(Cc1nn(Cc2ccccc2)cc1N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate?
The InChIKey is LORREJSDKSJJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-2-30-21(28)15-26(22(29)17-8-10-18(23)11-9-17)14-20-19(24)13-27(25-20)12-16-6-4-3-5-7-16/h3-11,13H,2,12,14-15,24H2,1H3.
What are the key properties of ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate?
ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate has a molecular weight of 426.90 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-1-benzylpyrazol-3-yl)methyl-(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 86589889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).