2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H9F3N4O3 — CID 82274063

IUPAC2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(C(F)(F)F)nc2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9F3N4O3/c1-7-12(8-2-4-9(5-3-8)21(23)24)13-18-10(14(15,16)17)6-11(22)20(13)19-7/h2-6,19H,1H3
InChIKeyJHWIFJAPEJWZNA-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.93
Rot. Bonds2

About 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 82274063) has the molecular formula C14H9F3N4O3 and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID82274063
Molecular FormulaC14H9F3N4O3
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Name2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(C(F)(F)F)nc2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9F3N4O3/c1-7-12(8-2-4-9(5-3-8)21(23)24)13-18-10(14(15,16)17)6-11(22)20(13)19-7/h2-6,19H,1H3
InChIKeyJHWIFJAPEJWZNA-UHFFFAOYSA-N
XLogP2.93
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2810974
2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 780981
5-{4-nitrophenyl}-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 1051569
6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192954
2-(4-Fluoro-phenyl)-5-(4-nitro-phenyl)-pyrazolo[1,5-a]pyrimidin-7-ol
CID 1081350
3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 1356071
2-benzyl-5-(4-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2257445
2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192870
3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192912
3-(4-chloro-3-fluorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192920
3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192978
5-(4-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192985

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 82274063) is 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(C(F)(F)F)nc2c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JHWIFJAPEJWZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O3/c1-7-12(8-2-4-9(5-3-8)21(23)24)13-18-10(14(15,16)17)6-11(22)20(13)19-7/h2-6,19H,1H3.
What are the key properties of 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 338.25 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 82274063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).