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

C20H9ClF6N4O3 — CID 130192869

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(C(F)(F)F)c3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C20H9ClF6N4O3/c21-13-6-3-10(7-12(13)19(22,23)24)16-17(20(25,26)27)29-30-15(32)8-14(28-18(16)30)9-1-4-11(5-2-9)31(33)34/h1-8,29H
InChIKeyIULWYHHCRSRFPU-UHFFFAOYSA-N
MW502.76 g/mol
LogP5.96
Rot. Bonds3

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

3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192869) has the molecular formula C20H9ClF6N4O3 and a molecular weight of 502.76 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192869
Molecular FormulaC20H9ClF6N4O3
Molecular Weight502.76 g/mol
Exact Mass502.03
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(C(F)(F)F)c3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C20H9ClF6N4O3/c21-13-6-3-10(7-12(13)19(22,23)24)16-17(20(25,26)27)29-30-15(32)8-14(28-18(16)30)9-1-4-11(5-2-9)31(33)34/h1-8,29H
InChIKeyIULWYHHCRSRFPU-UHFFFAOYSA-N
XLogP5.96
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 55.96
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-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192869) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-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(C(F)(F)F)c3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IULWYHHCRSRFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF6N4O3/c21-13-6-3-10(7-12(13)19(22,23)24)16-17(20(25,26)27)29-30-15(32)8-14(28-18(16)30)9-1-4-11(5-2-9)31(33)34/h1-8,29H.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 502.76 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).