2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H17F3N4O — CID 88591733

IUPAC2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILES[C-]#[N+]c1ccc(-c2c(CC)[nH]n3c(=O)c(C)c(-c4ccc(C(F)(F)F)cc4)nc23)cc1
InChIInChI=1S/C23H17F3N4O/c1-4-18-19(14-7-11-17(27-3)12-8-14)21-28-20(13(2)22(31)30(21)29-18)15-5-9-16(10-6-15)23(24,25)26/h5-12,29H,4H2,1-2H3
InChIKeyBHNCGTGTONZQCE-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.80
Rot. Bonds3

About 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 88591733) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID88591733
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILES[C-]#[N+]c1ccc(-c2c(CC)[nH]n3c(=O)c(C)c(-c4ccc(C(F)(F)F)cc4)nc23)cc1
InChIInChI=1S/C23H17F3N4O/c1-4-18-19(14-7-11-17(27-3)12-8-14)21-28-20(13(2)22(31)30(21)29-18)15-5-9-16(10-6-15)23(24,25)26/h5-12,29H,4H2,1-2H3
InChIKeyBHNCGTGTONZQCE-UHFFFAOYSA-N
XLogP5.80
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 88591733) is 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is [C-]#[N+]c1ccc(-c2c(CC)[nH]n3c(=O)c(C)c(-c4ccc(C(F)(F)F)cc4)nc23)cc1.
What is the InChIKey of 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BHNCGTGTONZQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-4-18-19(14-7-11-17(27-3)12-8-14)21-28-20(13(2)22(31)30(21)29-18)15-5-9-16(10-6-15)23(24,25)26/h5-12,29H,4H2,1-2H3.
What are the key properties of 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 422.41 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-isocyanophenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 88591733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).