6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione

C15H12N4O4 — CID 135440741

IUPAC6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H12N4O4/c1-8-10(7-11-12(20)16-15(23)17-13(11)21)14(22)19(18-8)9-5-3-2-4-6-9/h2-7H,1H3,(H3,16,17,20,21,23)/b10-7+
InChIKeyXYOOZBJEWZQMCK-JXMROGBWSA-N
MW312.29 g/mol
LogP0.57
Rot. Bonds2

About 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione

6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 135440741) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione
PubChem CID135440741
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H12N4O4/c1-8-10(7-11-12(20)16-15(23)17-13(11)21)14(22)19(18-8)9-5-3-2-4-6-9/h2-7H,1H3,(H3,16,17,20,21,23)/b10-7+
InChIKeyXYOOZBJEWZQMCK-JXMROGBWSA-N
XLogP0.57
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione (CID 135440741) is 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione is CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XYOOZBJEWZQMCK-JXMROGBWSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-8-10(7-11-12(20)16-15(23)17-13(11)21)14(22)19(18-8)9-5-3-2-4-6-9/h2-7H,1H3,(H3,16,17,20,21,23)/b10-7+.
What are the key properties of 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione?
6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 312.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135440741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).