2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one

C18H17F3N4O — CID 122575490

IUPAC2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one
SMILESCc1nc(-n2cc(C(C)c3ccc(C(F)(F)F)cc3)cn2)cc(=O)n1C
InChIInChI=1S/C18H17F3N4O/c1-11(13-4-6-15(7-5-13)18(19,20)21)14-9-22-25(10-14)16-8-17(26)24(3)12(2)23-16/h4-11H,1-3H3
InChIKeyNXTMSXTTXVFVDM-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.45
Rot. Bonds3

About 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one

2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one (PubChem CID 122575490) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one
PubChem CID122575490
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one
SMILESCc1nc(-n2cc(C(C)c3ccc(C(F)(F)F)cc3)cn2)cc(=O)n1C
InChIInChI=1S/C18H17F3N4O/c1-11(13-4-6-15(7-5-13)18(19,20)21)14-9-22-25(10-14)16-8-17(26)24(3)12(2)23-16/h4-11H,1-3H3
InChIKeyNXTMSXTTXVFVDM-UHFFFAOYSA-N
XLogP3.45
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10617680, Example 190
CID 135355186
US10617680, Example 147
CID 135355506
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
1-(tert-butyl)-5-(4-(trifluoromethyl)benzyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 20888547
1-Tert-butyl-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 53314943
5-methyl-2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3
CID 136030061
6-oxo-2-pyrazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 44231554
2-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71656464
1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
CID 87569221
1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
CID 89214240
1-[N'-[(1Z)-3-aminobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
CID 89214246

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one?
The IUPAC name of 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one (CID 122575490) is 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one.
What is the SMILES notation for 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one?
The canonical SMILES for 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one is Cc1nc(-n2cc(C(C)c3ccc(C(F)(F)F)cc3)cn2)cc(=O)n1C.
What is the InChIKey of 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one?
The InChIKey is NXTMSXTTXVFVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-11(13-4-6-15(7-5-13)18(19,20)21)14-9-22-25(10-14)16-8-17(26)24(3)12(2)23-16/h4-11H,1-3H3.
What are the key properties of 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one?
2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one has a molecular weight of 362.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-1-yl]pyrimidin-4-one is sourced from PubChem (CID 122575490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).