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

C19H10ClF3N4O3 — CID 130192978

IUPAC3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H10ClF3N4O3/c20-12-5-1-11(2-6-12)16-17(19(21,22)23)25-26-15(28)9-14(24-18(16)26)10-3-7-13(8-4-10)27(29)30/h1-9,25H
InChIKeyRSIXLJIGASWLAP-UHFFFAOYSA-N
MW434.76 g/mol
LogP4.94
Rot. Bonds3

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

3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192978) has the molecular formula C19H10ClF3N4O3 and a molecular weight of 434.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192978
Molecular FormulaC19H10ClF3N4O3
Molecular Weight434.76 g/mol
Exact Mass434.04
IUPAC Name3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H10ClF3N4O3/c20-12-5-1-11(2-6-12)16-17(19(21,22)23)25-26-15(28)9-14(24-18(16)26)10-3-7-13(8-4-10)27(29)30/h1-9,25H
InChIKeyRSIXLJIGASWLAP-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192978) is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RSIXLJIGASWLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O3/c20-12-5-1-11(2-6-12)16-17(19(21,22)23)25-26-15(28)9-14(24-18(16)26)10-3-7-13(8-4-10)27(29)30/h1-9,25H.
What are the key properties of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-5-(4-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-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).