methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

C23H21Cl2N3O6 — CID 139656145

IUPACmethyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C(=O)N(C(=O)CN1CC(C)(C(=O)OC)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O6/c1-23(22(32)34-3)13-27(26-19(23)14-4-6-15(24)7-5-14)12-18(29)28(20(30)21(31)33-2)17-10-8-16(25)9-11-17/h4-11H,12-13H2,1-3H3
InChIKeyPLCPPQZHXKAXBE-UHFFFAOYSA-N
MW506.34 g/mol
LogP2.93
Rot. Bonds5

About methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 139656145) has the molecular formula C23H21Cl2N3O6 and a molecular weight of 506.34 g/mol. Its IUPAC name is methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID139656145
Molecular FormulaC23H21Cl2N3O6
Molecular Weight506.34 g/mol
Exact Mass505.08
IUPAC Namemethyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C(=O)N(C(=O)CN1CC(C)(C(=O)OC)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O6/c1-23(22(32)34-3)13-27(26-19(23)14-4-6-15(24)7-5-14)12-18(29)28(20(30)21(31)33-2)17-10-8-16(25)9-11-17/h4-11H,12-13H2,1-3H3
InChIKeyPLCPPQZHXKAXBE-UHFFFAOYSA-N
XLogP2.93
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (CID 139656145) is methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is COC(=O)C(=O)N(C(=O)CN1CC(C)(C(=O)OC)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is PLCPPQZHXKAXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O6/c1-23(22(32)34-3)13-27(26-19(23)14-4-6-15(24)7-5-14)12-18(29)28(20(30)21(31)33-2)17-10-8-16(25)9-11-17/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 506.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 139656145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).