(E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid

C16H17N3O4 — CID 794108

IUPAC(E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)O
InChIInChI=1S/C16H17N3O4/c1-10(16(22)23)9-13(20)17-14-11(2)18(3)19(15(14)21)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,17,20)(H,22,23)/b10-9+
InChIKeyXEZZUCMBTVFONO-MDZDMXLPSA-N
MW315.33 g/mol
LogP1.45
Rot. Bonds4

About (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid

(E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 794108) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID794108
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)O
InChIInChI=1S/C16H17N3O4/c1-10(16(22)23)9-13(20)17-14-11(2)18(3)19(15(14)21)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,17,20)(H,22,23)/b10-9+
InChIKeyXEZZUCMBTVFONO-MDZDMXLPSA-N
XLogP1.45
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Acetylaminoantipyrine
CID 65743
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)propanamide
CID 107150
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbutanamide
CID 903616
Antipyric acid
CID 246564
1,5-dimethyl-4-[[(E)-4-oxopent-2-en-2-yl]amino]-2-phenylpyrazol-3-one
CID 5532983
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
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-oxo-2H-pyran-5-carboxamide
CID 661972
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
CID 9551899
(5Z,8Z,11Z,14Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)icosa-5,8,11,14-tetraenamide
CID 56951321
Butyramide, N-antipyrinyl-
CID 20464

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid (CID 794108) is (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)O.
What is the InChIKey of (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is XEZZUCMBTVFONO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10(16(22)23)9-13(20)17-14-11(2)18(3)19(15(14)21)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,17,20)(H,22,23)/b10-9+.
What are the key properties of (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
(E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 315.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 794108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).