(4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one

C18H16N6O2 — CID 98449492

IUPAC(4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C18H16N6O2/c1-10-9-11(2)23-18(19-10)20-16(22-23)15(25)14-12(3)21-24(17(14)26)13-7-5-4-6-8-13/h4-9,14H,1-3H3/t14-/m1/s1
InChIKeyYROSOFPUEADKOQ-CQSZACIVSA-N
MW348.37 g/mol
LogP1.96
Rot. Bonds3

About (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one

(4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 98449492) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID98449492
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name(4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C18H16N6O2/c1-10-9-11(2)23-18(19-10)20-16(22-23)15(25)14-12(3)21-24(17(14)26)13-7-5-4-6-8-13/h4-9,14H,1-3H3/t14-/m1/s1
InChIKeyYROSOFPUEADKOQ-CQSZACIVSA-N
XLogP1.96
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
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CID 1380485
(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98196385
(4R)-4-(furan-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 821635
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
4-(2,2-diphenylacetyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 86205937
[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 31188652
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
5,7-dimethyl-N-(2-phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2549973

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 98449492) is (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is YROSOFPUEADKOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-10-9-11(2)23-18(19-10)20-16(22-23)15(25)14-12(3)21-24(17(14)26)13-7-5-4-6-8-13/h4-9,14H,1-3H3/t14-/m1/s1.
What are the key properties of (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 348.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98449492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).