[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C18H23N3O4 — CID 7992134

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1nn(-c2ccccc2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-4-8-13(2)19-16(22)12-25-18(23)17-15(24-3)11-21(20-17)14-9-6-5-7-10-14/h5-7,9-11,13H,4,8,12H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyMCKNZTWLSLIYCB-ZDUSSCGKSA-N
MW345.40 g/mol
LogP2.34
Rot. Bonds8

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 7992134) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID7992134
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1nn(-c2ccccc2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-4-8-13(2)19-16(22)12-25-18(23)17-15(24-3)11-21(20-17)14-9-6-5-7-10-14/h5-7,9-11,13H,4,8,12H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyMCKNZTWLSLIYCB-ZDUSSCGKSA-N
XLogP2.34
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8725346
4-methoxy-N-[(2S)-5-methylhexan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 51862939
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
[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
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
4-methoxy-N-(6-methylheptan-2-yl)-1-phenylpyrazole-3-carboxamide
CID 46515773
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644229
4-methoxy-N-[2-(methylamino)propyl]-1-phenylpyrazole-3-carboxamide;hydrochloride
CID 120832216

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 7992134) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is CCC[C@H](C)NC(=O)COC(=O)c1nn(-c2ccccc2)cc1OC.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is MCKNZTWLSLIYCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-8-13(2)19-16(22)12-25-18(23)17-15(24-3)11-21(20-17)14-9-6-5-7-10-14/h5-7,9-11,13H,4,8,12H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 7992134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).