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

C21H22ClN3O4 — CID 139656319

IUPACmethyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(CC(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(OC)cc1
InChIInChI=1S/C21H22ClN3O4/c1-21(20(27)29-3)13-25(12-18(26)23-16-8-6-15(22)7-9-16)24-19(21)14-4-10-17(28-2)11-5-14/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyOXCNGSHTDFRRBB-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.19
Rot. Bonds6

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

methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 139656319) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID139656319
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Namemethyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(CC(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(OC)cc1
InChIInChI=1S/C21H22ClN3O4/c1-21(20(27)29-3)13-25(12-18(26)23-16-8-6-15(22)7-9-16)24-19(21)14-4-10-17(28-2)11-5-14/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyOXCNGSHTDFRRBB-UHFFFAOYSA-N
XLogP3.19
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656588
methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656261
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
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-methyl-4-(2-methylpropyl)-3H-pyrazol-2-yl]acetamide
CID 139656658
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
2-[4-but-2-enyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 139656528
methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852243
methyl 2-[(4-chlorophenyl)carbamoyl]-4-methyl-5-phenyl-3H-pyrazole-4-carboxylate
CID 19852461
ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate
CID 139656308
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 139656873

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate (CID 139656319) is methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate is COC(=O)C1(C)CN(CC(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is OXCNGSHTDFRRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-21(20(27)29-3)13-25(12-18(26)23-16-8-6-15(22)7-9-16)24-19(21)14-4-10-17(28-2)11-5-14/h4-11H,12-13H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate?
methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 139656319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).