5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one

C14H13F4N5O — CID 145046939

IUPAC5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESC/C=C\C(=N/C)c1cc(-c2ncc(F)c(=O)[nH]2)nn1CC(F)(F)F
InChIInChI=1S/C14H13F4N5O/c1-3-4-9(19-2)11-5-10(22-23(11)7-14(16,17)18)12-20-6-8(15)13(24)21-12/h3-6H,7H2,1-2H3,(H,20,21,24)/b4-3-,19-9+
InChIKeyOOIICCGIFDHISC-IJYIPRFUSA-N
MW343.28 g/mol
LogP2.33
Rot. Bonds4

About 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one

5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one (PubChem CID 145046939) has the molecular formula C14H13F4N5O and a molecular weight of 343.28 g/mol. Its IUPAC name is 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one
PubChem CID145046939
Molecular FormulaC14H13F4N5O
Molecular Weight343.28 g/mol
Exact Mass343.11
IUPAC Name5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESC/C=C\C(=N/C)c1cc(-c2ncc(F)c(=O)[nH]2)nn1CC(F)(F)F
InChIInChI=1S/C14H13F4N5O/c1-3-4-9(19-2)11-5-10(22-23(11)7-14(16,17)18)12-20-6-8(15)13(24)21-12/h3-6H,7H2,1-2H3,(H,20,21,24)/b4-3-,19-9+
InChIKeyOOIICCGIFDHISC-IJYIPRFUSA-N
XLogP2.33
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one
CID 134493100
N-(1-ethyl-6-oxopyrimidin-5-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 126832615
N-(1-methyl-6-oxopyridazin-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 126839867
6-[(2,5-Dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944062
6-[(1,5-Dimethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946122
1-Methyl-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrazin-2-one
CID 138053481
N-[[5-(Difluoromethyl)-2-methylpyrazol-3-yl]methyl]prop-2-enamide
CID 139015559
N-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]ethyl]prop-2-enamide
CID 166428686
1-[4-Amino-2-(3-ethyl-1-methylpyrazol-5-yl)-4,5-dihydroimidazol-1-yl]ethanone
CID 70591794
4-methyl-2-[2-(2-methylpyrazol-3-yl)ethyl]-1H-pyrimidin-6-one
CID 136633026
2-[(2-methylpyrazol-3-yl)methyl]-1H-pyrimidin-6-one
CID 148895393
2-(1,5-dimethylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 168922997

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one (CID 145046939) is 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one is C/C=C\C(=N/C)c1cc(-c2ncc(F)c(=O)[nH]2)nn1CC(F)(F)F.
What is the InChIKey of 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The InChIKey is OOIICCGIFDHISC-IJYIPRFUSA-N. The full InChI is InChI=1S/C14H13F4N5O/c1-3-4-9(19-2)11-5-10(22-23(11)7-14(16,17)18)12-20-6-8(15)13(24)21-12/h3-6H,7H2,1-2H3,(H,20,21,24)/b4-3-,19-9+.
What are the key properties of 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one?
5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one has a molecular weight of 343.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 145046939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).