methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

C20H19Cl2N3O3 — CID 139656261

IUPACmethyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(CC(=O)Nc2cccc(Cl)c2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O3/c1-20(19(27)28-2)12-25(24-18(20)13-6-8-14(21)9-7-13)11-17(26)23-16-5-3-4-15(22)10-16/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyZNWVZHTWJWPHKJ-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 139656261) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID139656261
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Namemethyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(CC(=O)Nc2cccc(Cl)c2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O3/c1-20(19(27)28-2)12-25(24-18(20)13-6-8-14(21)9-7-13)11-17(26)23-16-5-3-4-15(22)10-16/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyZNWVZHTWJWPHKJ-UHFFFAOYSA-N
XLogP3.83
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656319
methyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656588
2-[4-acetyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 139656336
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-methyl-4-propanoyl-3H-pyrazol-2-yl]acetamide
CID 139656586
2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 139656153
methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656145
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-hexyl-4-methyl-3H-pyrazol-2-yl]acetamide
CID 139656545
methyl 2-[(4-chlorophenyl)carbamoyl]-4-methyl-5-phenyl-3H-pyrazole-4-carboxylate
CID 19852461
2-[4-but-2-enyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 139656528
ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate
CID 19852693
ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 19852826
methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852243

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (CID 139656261) is methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is COC(=O)C1(C)CN(CC(=O)Nc2cccc(Cl)c2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is ZNWVZHTWJWPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-20(19(27)28-2)12-25(24-18(20)13-6-8-14(21)9-7-13)11-17(26)23-16-5-3-4-15(22)10-16/h3-10H,11-12H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 420.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 139656261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).