ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate

C21H22ClN3O5S — CID 19852693

IUPACethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O5S/c1-4-30-19(26)21(2)13-25(24-18(21)14-8-10-15(22)11-9-14)20(27)23-16-6-5-7-17(12-16)31(3,28)29/h5-12H,4,13H2,1-3H3,(H,23,27)
InChIKeyBTPQBAAIQAEFBE-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.56
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852693) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate
PubChem CID19852693
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Nameethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O5S/c1-4-30-19(26)21(2)13-25(24-18(21)14-8-10-15(22)11-9-14)20(27)23-16-6-5-7-17(12-16)31(3,28)29/h5-12H,4,13H2,1-3H3,(H,23,27)
InChIKeyBTPQBAAIQAEFBE-UHFFFAOYSA-N
XLogP3.56
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate (CID 19852693) is ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate?
The InChIKey is BTPQBAAIQAEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-4-30-19(26)21(2)13-25(24-18(21)14-8-10-15(22)11-9-14)20(27)23-16-6-5-7-17(12-16)31(3,28)29/h5-12H,4,13H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate has a molecular weight of 463.94 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).