5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H17ClF3N5O3 — CID 90112509

IUPAC5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC/C(=N\C(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12)N(C)C
InChIInChI=1S/C19H17ClF3N5O3/c1-10(27(2)3)25-18(30)12-8-24-28-16(29)7-14(26-17(12)28)11-4-5-13(20)15(6-11)31-9-19(21,22)23/h4-8,24H,9H2,1-3H3/b25-10+
InChIKeyJGKHLLGLDAAOQT-KIBLKLHPSA-N
MW455.82 g/mol
LogP3.40
Rot. Bonds4

About 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90112509) has the molecular formula C19H17ClF3N5O3 and a molecular weight of 455.82 g/mol. Its IUPAC name is 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90112509
Molecular FormulaC19H17ClF3N5O3
Molecular Weight455.82 g/mol
Exact Mass455.10
IUPAC Name5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC/C(=N\C(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12)N(C)C
InChIInChI=1S/C19H17ClF3N5O3/c1-10(27(2)3)25-18(30)12-8-24-28-16(29)7-14(26-17(12)28)11-4-5-13(20)15(6-11)31-9-19(21,22)23/h4-8,24H,9H2,1-3H3/b25-10+
InChIKeyJGKHLLGLDAAOQT-KIBLKLHPSA-N
XLogP3.40
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90112509) is 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is C/C(=N\C(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12)N(C)C.
What is the InChIKey of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JGKHLLGLDAAOQT-KIBLKLHPSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3/c1-10(27(2)3)25-18(30)12-8-24-28-16(29)7-14(26-17(12)28)11-4-5-13(20)15(6-11)31-9-19(21,22)23/h4-8,24H,9H2,1-3H3/b25-10+.
What are the key properties of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 455.82 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-[1-(dimethylamino)ethylidene]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90112509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).