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

C17H16N4O4 — CID 2294119

IUPAC6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H16N4O4/c1-10-12(16(24)21(18-10)11-7-5-4-6-8-11)9-13-14(22)19(2)17(25)20(3)15(13)23/h4-9,22H,1-3H3
InChIKeyHFCPCRGPZRMACR-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.60
Rot. Bonds2

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

6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione (PubChem CID 2294119) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
PubChem CID2294119
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H16N4O4/c1-10-12(16(24)21(18-10)11-7-5-4-6-8-11)9-13-14(22)19(2)17(25)20(3)15(13)23/h4-9,22H,1-3H3
InChIKeyHFCPCRGPZRMACR-UHFFFAOYSA-N
XLogP0.60
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
2-[5-cyano-2-hydroxy-4-methyl-3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1-pyridinyl]acetic acid
CID 135699057
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4Z)-5-methyl-2-phenyl-4-(quinolin-2-ylmethylidene)pyrazol-3-one
CID 98063836
6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione
CID 135688552
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135754554
2-hydroxy-4-methyl-5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 135699094

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione (CID 2294119) is 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione is CC1=NN(c2ccccc2)C(=O)C1=Cc1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione?
The InChIKey is HFCPCRGPZRMACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10-12(16(24)21(18-10)11-7-5-4-6-8-11)9-13-14(22)19(2)17(25)20(3)15(13)23/h4-9,22H,1-3H3.
What are the key properties of 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione?
6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione has a molecular weight of 340.34 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2294119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).