(E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid

C15H17N5O4 — CID 135551446

IUPAC(E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)/C=C/C(=O)O)n1
InChIInChI=1S/C15H17N5O4/c1-3-4-10-8-13(22)18-15(16-10)20-11(7-9(2)19-20)17-12(21)5-6-14(23)24/h5-8H,3-4H2,1-2H3,(H,17,21)(H,23,24)(H,16,18,22)/b6-5+
InChIKeyZAPSYJKMSOXUPE-AATRIKPKSA-N
MW331.33 g/mol
LogP0.80
Rot. Bonds6

About (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 135551446) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid
PubChem CID135551446
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name(E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)/C=C/C(=O)O)n1
InChIInChI=1S/C15H17N5O4/c1-3-4-10-8-13(22)18-15(16-10)20-11(7-9(2)19-20)17-12(21)5-6-14(23)24/h5-8H,3-4H2,1-2H3,(H,17,21)(H,23,24)(H,16,18,22)/b6-5+
InChIKeyZAPSYJKMSOXUPE-AATRIKPKSA-N
XLogP0.80
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide
CID 135753195
(E)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-phenylprop-2-enamide
CID 135753251
ethyl 2-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
CID 135753198
4-fluoro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753227
4-methoxy-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753214
4-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753233
2-(4-fluorophenyl)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135753272
(2R)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-2-phenylbutanamide
CID 135551420
2-cyclohexyl-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135753190
3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753232
trans-(1R,2R)-2-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
CID 135551450
2-(2-fluorophenoxy)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135753266

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid (CID 135551446) is (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid is CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)/C=C/C(=O)O)n1.
What is the InChIKey of (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZAPSYJKMSOXUPE-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-3-4-10-8-13(22)18-15(16-10)20-11(7-9(2)19-20)17-12(21)5-6-14(23)24/h5-8H,3-4H2,1-2H3,(H,17,21)(H,23,24)(H,16,18,22)/b6-5+.
What are the key properties of (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 331.33 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 135551446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).