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

C15H15N3O4 — CID 670504

IUPAC4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1c(NC(=O)C=CC(=O)O)c(=O)n(C)n1-c1ccccc1
InChIInChI=1S/C15H15N3O4/c1-10-14(16-12(19)8-9-13(20)21)15(22)17(2)18(10)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,19)(H,20,21)
InChIKeyYEKSHRUNXIJUDF-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.06
Rot. Bonds4

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

4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 670504) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
PubChem CID670504
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1c(NC(=O)C=CC(=O)O)c(=O)n(C)n1-c1ccccc1
InChIInChI=1S/C15H15N3O4/c1-10-14(16-12(19)8-9-13(20)21)15(22)17(2)18(10)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,19)(H,20,21)
InChIKeyYEKSHRUNXIJUDF-UHFFFAOYSA-N
XLogP1.06
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.06
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

(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
CID 2294161
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 78773635
(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794087
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
3-(1,3-benzothiazol-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 4826493
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pentanamide
CID 119261464

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid (CID 670504) is 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid is Cc1c(NC(=O)C=CC(=O)O)c(=O)n(C)n1-c1ccccc1.
What is the InChIKey of 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is YEKSHRUNXIJUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-10-14(16-12(19)8-9-13(20)21)15(22)17(2)18(10)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid?
4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 301.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 670504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).