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

C19H10ClF3N4O3 — CID 130192912

IUPAC3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H10ClF3N4O3/c20-12-6-4-10(5-7-12)16-17(19(21,22)23)25-26-15(28)9-14(24-18(16)26)11-2-1-3-13(8-11)27(29)30/h1-9,25H
InChIKeySUARFXYKEWAGSU-UHFFFAOYSA-N
MW434.76 g/mol
LogP4.94
Rot. Bonds3

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

3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192912) has the molecular formula C19H10ClF3N4O3 and a molecular weight of 434.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192912
Molecular FormulaC19H10ClF3N4O3
Molecular Weight434.76 g/mol
Exact Mass434.04
IUPAC Name3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H10ClF3N4O3/c20-12-6-4-10(5-7-12)16-17(19(21,22)23)25-26-15(28)9-14(24-18(16)26)11-2-1-3-13(8-11)27(29)30/h1-9,25H
InChIKeySUARFXYKEWAGSU-UHFFFAOYSA-N
XLogP4.94
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 54.94
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

N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 155543204
3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192909
3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155346658
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 3764450
6-(3-chlorophenyl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138573089
4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91926987
5-(3-fluorophenyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 166606555
ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974735
2-(3-nitrophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 45158631
3-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 2810240
5-(3-methoxyphenyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 17079174

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192912) is 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SUARFXYKEWAGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O3/c20-12-6-4-10(5-7-12)16-17(19(21,22)23)25-26-15(28)9-14(24-18(16)26)11-2-1-3-13(8-11)27(29)30/h1-9,25H.
What are the key properties of 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 434.76 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).