4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one

C17H16F3N5O — CID 170836015

IUPAC4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N5O/c1-3-12-9-15(26)23-16(22-12)25-14(7-10(2)24-25)21-13-6-4-5-11(8-13)17(18,19)20/h4-9,21H,3H2,1-2H3,(H,22,23,26)
InChIKeyDIORGMDYHXVSAK-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.59
Rot. Bonds4

About 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one

4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 170836015) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID170836015
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N5O/c1-3-12-9-15(26)23-16(22-12)25-14(7-10(2)24-25)21-13-6-4-5-11(8-13)17(18,19)20/h4-9,21H,3H2,1-2H3,(H,22,23,26)
InChIKeyDIORGMDYHXVSAK-UHFFFAOYSA-N
XLogP3.59
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ML297
CID 56642816
6-methyl-2-(3-methyl-5-((4-methylphenyl)amino)-1H-pyrazol-1-yl)-1,4-dihydropyrimidin-4-one
CID 135415440
2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
2-cyano-N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]acetamide
CID 2440126
3-Methyl-5-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one
CID 135875704
N-[4-(5-amino-1-phenylpyrazol-3-yl)phenyl]acetamide
CID 2118092
N1-[1-(tert-butyl)-3-methyl-1H-pyrazol-5-yl]-2-fluorobenzamide
CID 2818808
4-methylpyrimido[1,2-b]indazol-2(6H)-one
CID 135460475

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one (CID 170836015) is 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-n2nc(C)cc2Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is DIORGMDYHXVSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-3-12-9-15(26)23-16(22-12)25-14(7-10(2)24-25)21-13-6-4-5-11(8-13)17(18,19)20/h4-9,21H,3H2,1-2H3,(H,22,23,26).
What are the key properties of 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one?
4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 363.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-methyl-5-[3-(trifluoromethyl)anilino]pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 170836015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).