6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

C20H20F3N5O2 — CID 136983034

IUPAC6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(C(C)(C)n2cccn2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O2/c1-12(13-5-7-14(8-6-13)20(21,22)23)25-17(30)15-11-16(29)27-18(26-15)19(2,3)28-10-4-9-24-28/h4-12H,1-3H3,(H,25,30)(H,26,27,29)/t12-/m1/s1
InChIKeyQLEOUHMIYQOPNO-GFCCVEGCSA-N
MW419.41 g/mol
LogP3.26
Rot. Bonds5

About 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136983034) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID136983034
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(C(C)(C)n2cccn2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O2/c1-12(13-5-7-14(8-6-13)20(21,22)23)25-17(30)15-11-16(29)27-18(26-15)19(2,3)28-10-4-9-24-28/h4-12H,1-3H3,(H,25,30)(H,26,27,29)/t12-/m1/s1
InChIKeyQLEOUHMIYQOPNO-GFCCVEGCSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-[(2S)-2-methylbutyl]-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
CID 24901079
2-(1-methylpyrazol-3-yl)-6-oxo-N-(2-phenylpropan-2-yl)-1H-pyrimidine-5-carboxamide
CID 44231438
N-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231792
N-[(1R)-1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231793
1,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-6-oxo-N-(2-phenyl-2-pyrazol-1-ylethyl)pyridine-3-carboxamide
CID 164618127
US10829487, Example I-172
CID 138751149
6-(2,6-Difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 57432940
5-Methyl-6-(2,6-difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 69069202
US9815796, Example 7
CID 139267938
N-(2-(6-oxo-3-(1H-pyrazol-1-yl)pyridazin-1(6H)-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 56765795
2-(1-oxo-1-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)propan-2-yl)-6-(1H-pyrazol-1-yl)pyridazin-3(2H)-one
CID 71786183
5-Chloro-1-(2-methylbutyl)-3-pyrazol-1-yl-6-(2,4,6-trifluorophenyl)pyrazin-2-one
CID 74349544

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 136983034) is 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1cc(=O)[nH]c(C(C)(C)n2cccn2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is QLEOUHMIYQOPNO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-12(13-5-7-14(8-6-13)20(21,22)23)25-17(30)15-11-16(29)27-18(26-15)19(2,3)28-10-4-9-24-28/h4-12H,1-3H3,(H,25,30)(H,26,27,29)/t12-/m1/s1.
What are the key properties of 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).