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

C23H23N3O4 — CID 7690713

IUPAC(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCC(=O)NC(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C23H23N3O4/c1-15-9-11-18(12-10-15)13-26-17(3)21(16(2)25-26)23(29)30-14-20(27)24-22(28)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3,(H,24,27,28)
InChIKeyROVUDCJEQWHKBW-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.97
Rot. Bonds6

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

(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7690713) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7690713
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCC(=O)NC(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C23H23N3O4/c1-15-9-11-18(12-10-15)13-26-17(3)21(16(2)25-26)23(29)30-14-20(27)24-22(28)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3,(H,24,27,28)
InChIKeyROVUDCJEQWHKBW-UHFFFAOYSA-N
XLogP2.97
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690816
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690821
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 41225505
(2-benzamido-2-oxoethyl) 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904379
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690818
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
[2-(methylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690871
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471564
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616747
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 42970039

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7690713) is (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)NC(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is ROVUDCJEQWHKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-9-11-18(12-10-15)13-26-17(3)21(16(2)25-26)23(29)30-14-20(27)24-22(28)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3,(H,24,27,28).
What are the key properties of (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7690713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).