ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate

C21H21ClN4O3 — CID 2741913

IUPACethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C21H21ClN4O3/c1-4-29-20(27)19-13(2)25-26(14(19)3)18-11-9-17(10-12-18)24-21(28)23-16-7-5-15(22)6-8-16/h5-12H,4H2,1-3H3,(H2,23,24,28)
InChIKeyHKTJXWLLOBZKJA-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.96
Rot. Bonds5

About ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2741913) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2741913
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Nameethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C21H21ClN4O3/c1-4-29-20(27)19-13(2)25-26(14(19)3)18-11-9-17(10-12-18)24-21(28)23-16-7-5-15(22)6-8-16/h5-12H,4H2,1-3H3,(H2,23,24,28)
InChIKeyHKTJXWLLOBZKJA-UHFFFAOYSA-N
XLogP4.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656966
1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656968
methyl 5-[(E)-[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate
CID 9581007
[2-(4-Acetamidoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2551040
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 3310419
4-{4-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrazol-1-yl]anilino}-4-oxobut-2-enoic acid
CID 5919280
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 25163689
[2-(2-Chloroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4803102
(2-Anilino-2-oxoethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667694
2-(4-Chlorophenyl)-3,6-dimethylpyrano[4,3-c]pyrazol-4(2H)-one
CID 13584467
methyl 1-(4-chlorophenyl)-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]pyrazole-4-carboxylate
CID 9581015

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate (CID 2741913) is ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is HKTJXWLLOBZKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-4-29-20(27)19-13(2)25-26(14(19)3)18-11-9-17(10-12-18)24-21(28)23-16-7-5-15(22)6-8-16/h5-12H,4H2,1-3H3,(H2,23,24,28).
What are the key properties of ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 412.88 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).