[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C22H22N6O4 — CID 18292412

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21
InChIInChI=1S/C22H22N6O4/c1-4-27-18-11-10-15(12-17(18)24-25-27)22(31)32-13-19(29)23-20-14(2)26(3)28(21(20)30)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,23,29)
InChIKeyHFSCIFYNDPXIKE-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.04
Rot. Bonds6

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 18292412) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID18292412
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21
InChIInChI=1S/C22H22N6O4/c1-4-27-18-11-10-15(12-17(18)24-25-27)22(31)32-13-19(29)23-20-14(2)26(3)28(21(20)30)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,23,29)
InChIKeyHFSCIFYNDPXIKE-UHFFFAOYSA-N
XLogP2.04
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate with MolForge

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Related Compounds

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514691
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806140
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-6-chloropyridine-4-carboxylate
CID 167981649
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805763
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-5-hydroxybenzoate
CID 23761875
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805764
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806110
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2342525
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985794

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 18292412) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is HFSCIFYNDPXIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-4-27-18-11-10-15(12-17(18)24-25-27)22(31)32-13-19(29)23-20-14(2)26(3)28(21(20)30)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,23,29).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 434.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 18292412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).