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

C18H15ClF3N5O3 — CID 90126911

IUPAC5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC/N=C(\C)NC(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12
InChIInChI=1S/C18H15ClF3N5O3/c1-9(23-2)25-17(29)11-7-24-27-15(28)6-13(26-16(11)27)10-3-4-12(19)14(5-10)30-8-18(20,21)22/h3-7,24H,8H2,1-2H3,(H,23,25,29)
InChIKeyZHTJGGASJXCMEN-UHFFFAOYSA-N
MW441.80 g/mol
LogP3.06
Rot. Bonds4

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

5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90126911) has the molecular formula C18H15ClF3N5O3 and a molecular weight of 441.80 g/mol. Its IUPAC name is 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90126911
Molecular FormulaC18H15ClF3N5O3
Molecular Weight441.80 g/mol
Exact Mass441.08
IUPAC Name5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC/N=C(\C)NC(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12
InChIInChI=1S/C18H15ClF3N5O3/c1-9(23-2)25-17(29)11-7-24-27-15(28)6-13(26-16(11)27)10-3-4-12(19)14(5-10)30-8-18(20,21)22/h3-7,24H,8H2,1-2H3,(H,23,25,29)
InChIKeyZHTJGGASJXCMEN-UHFFFAOYSA-N
XLogP3.06
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90126911) is 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-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-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is C/N=C(\C)NC(=O)c1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12.
What is the InChIKey of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZHTJGGASJXCMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O3/c1-9(23-2)25-17(29)11-7-24-27-15(28)6-13(26-16(11)27)10-3-4-12(19)14(5-10)30-8-18(20,21)22/h3-7,24H,8H2,1-2H3,(H,23,25,29).
What are the key properties of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-N-(C,N-dimethylcarbonimidoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90126911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).