3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide

C20H20F3N5O2 — CID 135892844

IUPAC3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H20F3N5O2/c1-9-10(2)24-20(26-19(9)30)28-12(4)13(11(3)27-28)5-8-16(29)25-15-7-6-14(21)17(22)18(15)23/h6-7H,5,8H2,1-4H3,(H,25,29)(H,24,26,30)
InChIKeyRGKDRFRSQKGDDG-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.18
Rot. Bonds5

About 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide

3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 135892844) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID135892844
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H20F3N5O2/c1-9-10(2)24-20(26-19(9)30)28-12(4)13(11(3)27-28)5-8-16(29)25-15-7-6-14(21)17(22)18(15)23/h6-7H,5,8H2,1-4H3,(H,25,29)(H,24,26,30)
InChIKeyRGKDRFRSQKGDDG-UHFFFAOYSA-N
XLogP3.18
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 135892810
N-cyclopentyl-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 137095027
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 135892785
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 135885938
2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide
CID 135885950
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-fluorophenyl)propanamide
CID 9403845
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 135885940
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 135885896
N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 136636752
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 135885892
3-pyridin-4-yl-N-(2,3,4-trifluorophenyl)propanamide
CID 110468478
2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 161279997

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 135892844) is 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide is Cc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is RGKDRFRSQKGDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-9-10(2)24-20(26-19(9)30)28-12(4)13(11(3)27-28)5-8-16(29)25-15-7-6-14(21)17(22)18(15)23/h6-7H,5,8H2,1-4H3,(H,25,29)(H,24,26,30).
What are the key properties of 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide?
3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 419.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 135892844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).