[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C24H27N3O4 — CID 8725346

IUPAC[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C24H27N3O4/c1-17(2)14-20(18-10-6-4-7-11-18)25-22(28)16-31-24(29)23-21(30-3)15-27(26-23)19-12-8-5-9-13-19/h4-13,15,17,20H,14,16H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyZWRQVSIRNGVOQX-FQEVSTJZSA-N
MW421.50 g/mol
LogP3.94
Rot. Bonds9

About [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 8725346) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID8725346
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C24H27N3O4/c1-17(2)14-20(18-10-6-4-7-11-18)25-22(28)16-31-24(29)23-21(30-3)15-27(26-23)19-12-8-5-9-13-19/h4-13,15,17,20H,14,16H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyZWRQVSIRNGVOQX-FQEVSTJZSA-N
XLogP3.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992134
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8513496
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523396
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523472
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523394
4-methoxy-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 94173289
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523391
4-methoxy-N-[(2S)-5-methylhexan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 51862939
2-(2-methoxyphenoxy)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28958838

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 8725346) is [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N[C@@H](CC(C)C)c1ccccc1.
What is the InChIKey of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is ZWRQVSIRNGVOQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17(2)14-20(18-10-6-4-7-11-18)25-22(28)16-31-24(29)23-21(30-3)15-27(26-23)19-12-8-5-9-13-19/h4-13,15,17,20H,14,16H2,1-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 8725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).