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

C15H14N3O4- — CID 2294161

IUPAC(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
SMILESCc1c(NC(=O)/C=C\C(=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)/p-1/b9-8-
InChIKeyYEKSHRUNXIJUDF-HJWRWDBZSA-M
MW300.29 g/mol
LogP-0.27
Rot. Bonds4

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

(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate (PubChem CID 2294161) has the molecular formula C15H14N3O4- and a molecular weight of 300.29 g/mol. Its IUPAC name is (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
PubChem CID2294161
Molecular FormulaC15H14N3O4-
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
SMILESCc1c(NC(=O)/C=C\C(=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)/p-1/b9-8-
InChIKeyYEKSHRUNXIJUDF-HJWRWDBZSA-M
XLogP-0.27
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
CID 670504
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
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 3548398
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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate (CID 2294161) is (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate is Cc1c(NC(=O)/C=C\C(=O)[O-])c(=O)n(C)n1-c1ccccc1.
What is the InChIKey of (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate?
The InChIKey is YEKSHRUNXIJUDF-HJWRWDBZSA-M. 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)/p-1/b9-8-.
What are the key properties of (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate?
(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate has a molecular weight of 300.29 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 2294161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).