2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H11F4N5O — CID 162648598

IUPAC2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Nc2ccc(F)cc2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1
InChIInChI=1S/C15H11F4N5O/c1-8-6-12(20-10-4-2-9(16)3-5-10)24(23-8)14-21-11(15(17,18)19)7-13(25)22-14/h2-7,20H,1H3,(H,21,22,25)
InChIKeyLXLJBGCCFDKKCV-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.17
Rot. Bonds3

About 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 162648598) has the molecular formula C15H11F4N5O and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID162648598
Molecular FormulaC15H11F4N5O
Molecular Weight353.28 g/mol
Exact Mass353.09
IUPAC Name2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Nc2ccc(F)cc2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1
InChIInChI=1S/C15H11F4N5O/c1-8-6-12(20-10-4-2-9(16)3-5-10)24(23-8)14-21-11(15(17,18)19)7-13(25)22-14/h2-7,20H,1H3,(H,21,22,25)
InChIKeyLXLJBGCCFDKKCV-UHFFFAOYSA-N
XLogP3.17
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.17
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
3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 736191
2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 2380354
1-(2-Tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea
CID 2818791
4-(Difluoromethyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135646605
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-phenylpyrimidin-4(1H)-one
CID 135433800
N-(3,4-difluorophenyl)-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanamide
CID 135885898
2-chloro-N-(1-phenyl-3-propyl-1H-pyrazol-5-yl)acetamide
CID 2120347
N-(2,4-difluorophenyl)-N'-(1,3-dimethyl-1H-pyrazol-5-yl)urea
CID 2811437

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 162648598) is 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1cc(Nc2ccc(F)cc2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1.
What is the InChIKey of 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LXLJBGCCFDKKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O/c1-8-6-12(20-10-4-2-9(16)3-5-10)24(23-8)14-21-11(15(17,18)19)7-13(25)22-14/h2-7,20H,1H3,(H,21,22,25).
What are the key properties of 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 353.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoroanilino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 162648598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).