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

C19H9Cl2F3N4O3 — CID 130192952

IUPAC3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H9Cl2F3N4O3/c20-12-6-3-10(7-13(12)21)16-17(19(22,23)24)26-27-15(29)8-14(25-18(16)27)9-1-4-11(5-2-9)28(30)31/h1-8,26H
InChIKeyAGKSXDZDLHSDKQ-UHFFFAOYSA-N
MW469.21 g/mol
LogP5.59
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192952) has the molecular formula C19H9Cl2F3N4O3 and a molecular weight of 469.21 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192952
Molecular FormulaC19H9Cl2F3N4O3
Molecular Weight469.21 g/mol
Exact Mass468.00
IUPAC Name3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H9Cl2F3N4O3/c20-12-6-3-10(7-13(12)21)16-17(19(22,23)24)26-27-15(29)8-14(25-18(16)27)9-1-4-11(5-2-9)28(30)31/h1-8,26H
InChIKeyAGKSXDZDLHSDKQ-UHFFFAOYSA-N
XLogP5.59
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.21
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192952) is 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AGKSXDZDLHSDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F3N4O3/c20-12-6-3-10(7-13(12)21)16-17(19(22,23)24)26-27-15(29)8-14(25-18(16)27)9-1-4-11(5-2-9)28(30)31/h1-8,26H.
What are the key properties of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 469.21 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).