methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate

C16H19N3O4 — CID 726384

IUPACmethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H19N3O4/c1-11-15(17-13(20)9-10-14(21)23-3)16(22)19(18(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,17,20)
InChIKeyCRTOZSPSTNTZAF-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.38
Rot. Bonds5

About methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate

methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate (PubChem CID 726384) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate
PubChem CID726384
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namemethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H19N3O4/c1-11-15(17-13(20)9-10-14(21)23-3)16(22)19(18(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,17,20)
InChIKeyCRTOZSPSTNTZAF-UHFFFAOYSA-N
XLogP1.38
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Acetylaminoantipyrine
CID 65743
4-(Formylamino)antipyrine
CID 72666
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbutanamide
CID 903616
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)propanamide
CID 107150
3-Pyrazoline-4-carbamic acid, 2,3-dimethyl-5-oxo-, methyl ester
CID 202291
1,5-dimethyl-4-[[(E)-4-oxopent-2-en-2-yl]amino]-2-phenylpyrazol-3-one
CID 5532983
ethyl (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamate
CID 228457
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-ethylbutanamide
CID 712203
Propionamide, N-antipyrinyl-
CID 203248
Succinamic acid, N-antipyrinyl-
CID 216876
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-oxo-4-(piperidin-1-yl)butanamide
CID 657560
ethyl 2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)acetate
CID 2810669

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate (CID 726384) is methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate?
The InChIKey is CRTOZSPSTNTZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11-15(17-13(20)9-10-14(21)23-3)16(22)19(18(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,17,20).
What are the key properties of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate?
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate has a molecular weight of 317.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 726384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).