[(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H13ClF3N5O2 — CID 5455226

IUPAC[(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccncc1
InChIInChI=1S/C21H13ClF3N5O2/c1-12(13-6-8-26-9-7-13)29-32-20(31)17-11-19-27-16(14-2-4-15(22)5-3-14)10-18(21(23,24)25)30(19)28-17/h2-11H,1H3/b29-12+
InChIKeyJGTJWZAAELYXOG-XKJRVUDJSA-N
MW459.82 g/mol
LogP5.04
Rot. Bonds4

About [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

[(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 5455226) has the molecular formula C21H13ClF3N5O2 and a molecular weight of 459.82 g/mol. Its IUPAC name is [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID5455226
Molecular FormulaC21H13ClF3N5O2
Molecular Weight459.82 g/mol
Exact Mass459.07
IUPAC Name[(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccncc1
InChIInChI=1S/C21H13ClF3N5O2/c1-12(13-6-8-26-9-7-13)29-32-20(31)17-11-19-27-16(14-2-4-15(22)5-3-14)10-18(21(23,24)25)30(19)28-17/h2-11H,1H3/b29-12+
InChIKeyJGTJWZAAELYXOG-XKJRVUDJSA-N
XLogP5.04
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.82
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate 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 [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 5455226) is [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is C/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccncc1.
What is the InChIKey of [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is JGTJWZAAELYXOG-XKJRVUDJSA-N. The full InChI is InChI=1S/C21H13ClF3N5O2/c1-12(13-6-8-26-9-7-13)29-32-20(31)17-11-19-27-16(14-2-4-15(22)5-3-14)10-18(21(23,24)25)30(19)28-17/h2-11H,1H3/b29-12+.
What are the key properties of [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
[(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 459.82 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-pyridin-4-ylethylideneamino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 5455226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).