1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione

C16H14N4O4 — CID 98328992

IUPAC1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H14N4O4/c1-10-14(12(21)9-19-8-7-13(22)17-16(19)24)15(23)20(18-10)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,17,22,24)/t14-/m0/s1
InChIKeyPKNLHUHHRSQCKS-AWEZNQCLSA-N
MW326.31 g/mol
LogP0.14
Rot. Bonds4

About 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione

1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 98328992) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID98328992
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H14N4O4/c1-10-14(12(21)9-19-8-7-13(22)17-16(19)24)15(23)20(18-10)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,17,22,24)/t14-/m0/s1
InChIKeyPKNLHUHHRSQCKS-AWEZNQCLSA-N
XLogP0.14
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 98328992) is 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione is CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is PKNLHUHHRSQCKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-10-14(12(21)9-19-8-7-13(22)17-16(19)24)15(23)20(18-10)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,17,22,24)/t14-/m0/s1.
What are the key properties of 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 326.31 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 98328992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).