[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C23H25N3O4 — CID 7690785

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-15-5-7-18(8-6-15)13-26-17(3)22(16(2)25-26)23(28)30-14-21(27)24-19-9-11-20(29-4)12-10-19/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyVWDFANZQZVLTTP-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.66
Rot. Bonds7

About [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7690785) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7690785
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-15-5-7-18(8-6-15)13-26-17(3)22(16(2)25-26)23(28)30-14-21(27)24-19-9-11-20(29-4)12-10-19/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyVWDFANZQZVLTTP-UHFFFAOYSA-N
XLogP3.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
[2-(2-fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690816
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 41225505
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690821
(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690713
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9208102
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988139
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616698
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 55469057

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7690785) is [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is COc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is VWDFANZQZVLTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-5-7-18(8-6-15)13-26-17(3)22(16(2)25-26)23(28)30-14-21(27)24-19-9-11-20(29-4)12-10-19/h5-12H,13-14H2,1-4H3,(H,24,27).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7690785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).