[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H14Cl2F3N5O3 — CID 19293852

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O/N=C(\N)c4ccc(Cl)cc4Cl)c3n2)cc1
InChIInChI=1S/C22H14Cl2F3N5O3/c1-34-13-5-2-11(3-6-13)17-9-18(22(25,26)27)32-20(30-17)15(10-29-32)21(33)35-31-19(28)14-7-4-12(23)8-16(14)24/h2-10H,1H3,(H2,28,31)
InChIKeyALXDUUPRRUVWLP-UHFFFAOYSA-N
MW524.29 g/mol
LogP5.21
Rot. Bonds5

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19293852) has the molecular formula C22H14Cl2F3N5O3 and a molecular weight of 524.29 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID19293852
Molecular FormulaC22H14Cl2F3N5O3
Molecular Weight524.29 g/mol
Exact Mass523.04
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O/N=C(\N)c4ccc(Cl)cc4Cl)c3n2)cc1
InChIInChI=1S/C22H14Cl2F3N5O3/c1-34-13-5-2-11(3-6-13)17-9-18(22(25,26)27)32-20(30-17)15(10-29-32)21(33)35-31-19(28)14-7-4-12(23)8-16(14)24/h2-10H,1H3,(H2,28,31)
InChIKeyALXDUUPRRUVWLP-UHFFFAOYSA-N
XLogP5.21
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.29
LogP ≤ 55.21
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-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19293852) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O/N=C(\N)c4ccc(Cl)cc4Cl)c3n2)cc1.
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ALXDUUPRRUVWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N5O3/c1-34-13-5-2-11(3-6-13)17-9-18(22(25,26)27)32-20(30-17)15(10-29-32)21(33)35-31-19(28)14-7-4-12(23)8-16(14)24/h2-10H,1H3,(H2,28,31).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 524.29 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19293852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).