[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C26H21ClN4O4 — CID 46829106

IUPAC[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H21ClN4O4/c1-28-25(33)18-6-5-7-20(14-18)29-23(32)16-35-26(34)22-15-31(21-8-3-2-4-9-21)30-24(22)17-10-12-19(27)13-11-17/h2-15H,16H2,1H3,(H,28,33)(H,29,32)
InChIKeyOXBBNUVSFZVWOE-UHFFFAOYSA-N
MW488.93 g/mol
LogP4.35
Rot. Bonds7

About [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 46829106) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID46829106
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H21ClN4O4/c1-28-25(33)18-6-5-7-20(14-18)29-23(32)16-35-26(34)22-15-31(21-8-3-2-4-9-21)30-24(22)17-10-12-19(27)13-11-17/h2-15H,16H2,1H3,(H,28,33)(H,29,32)
InChIKeyOXBBNUVSFZVWOE-UHFFFAOYSA-N
XLogP4.35
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
3-(4-chlorophenyl)-N-[4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 26311448
(2-benzamido-2-oxoethyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475844
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 41465232
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2339151
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2403299
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402709
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402483
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2435570

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 46829106) is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is CNC(=O)c1cccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is OXBBNUVSFZVWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c1-28-25(33)18-6-5-7-20(14-18)29-23(32)16-35-26(34)22-15-31(21-8-3-2-4-9-21)30-24(22)17-10-12-19(27)13-11-17/h2-15H,16H2,1H3,(H,28,33)(H,29,32).
What are the key properties of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 488.93 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46829106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).