[(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H16F3N5O2S — CID 19290196

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O/N=C(\N)c4ccccc4)cc3n2)s1
InChIInChI=1S/C21H16F3N5O2S/c1-2-13-8-9-16(32-13)14-10-17(21(22,23)24)29-18(26-14)11-15(27-29)20(30)31-28-19(25)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,25,28)
InChIKeyWRVBGFKGLSQJRQ-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.52
Rot. Bonds5

About [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

[(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 19290196) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID19290196
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O/N=C(\N)c4ccccc4)cc3n2)s1
InChIInChI=1S/C21H16F3N5O2S/c1-2-13-8-9-16(32-13)14-10-17(21(22,23)24)29-18(26-14)11-15(27-29)20(30)31-28-19(25)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,25,28)
InChIKeyWRVBGFKGLSQJRQ-UHFFFAOYSA-N
XLogP4.52
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 19290196) is [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O/N=C(\N)c4ccccc4)cc3n2)s1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WRVBGFKGLSQJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-2-13-8-9-16(32-13)14-10-17(21(22,23)24)29-18(26-14)11-15(27-29)20(30)31-28-19(25)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,25,28).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 19290196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).