N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H14F3N5O3S — CID 6002783

IUPACN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCCO2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H14F3N5O3S/c22-21(23,24)18-9-13(17-2-1-7-33-17)26-19-10-14(28-29(18)19)20(30)27-25-11-12-3-4-15-16(8-12)32-6-5-31-15/h1-4,7-11H,5-6H2,(H,27,30)/b25-11-
InChIKeyPXQDYSQRWVVRIY-GATIEOLUSA-N
MW473.44 g/mol
LogP4.01
Rot. Bonds4

About N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 6002783) has the molecular formula C21H14F3N5O3S and a molecular weight of 473.44 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID6002783
Molecular FormulaC21H14F3N5O3S
Molecular Weight473.44 g/mol
Exact Mass473.08
IUPAC NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCCO2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H14F3N5O3S/c22-21(23,24)18-9-13(17-2-1-7-33-17)26-19-10-14(28-29(18)19)20(30)27-25-11-12-3-4-15-16(8-12)32-6-5-31-15/h1-4,7-11H,5-6H2,(H,27,30)/b25-11-
InChIKeyPXQDYSQRWVVRIY-GATIEOLUSA-N
XLogP4.01
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-phenyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453631
N-(1-methylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453752
N'-(furan-2-carbonyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1043290
N,N-dicyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19575350
N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2258968
N-(1-ethyl-5-methylpyrazol-4-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453750
N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1494222
N-(2-bromo-4,6-difluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1101964
N-(3-propan-2-yloxypropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453804
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17020632
(3,5-dimethylpyrazol-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4771724
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-2-carboxamide
CID 44507518

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 6002783) is N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(N/N=C\c1ccc2c(c1)OCCO2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PXQDYSQRWVVRIY-GATIEOLUSA-N. The full InChI is InChI=1S/C21H14F3N5O3S/c22-21(23,24)18-9-13(17-2-1-7-33-17)26-19-10-14(28-29(18)19)20(30)27-25-11-12-3-4-15-16(8-12)32-6-5-31-15/h1-4,7-11H,5-6H2,(H,27,30)/b25-11-.
What are the key properties of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 473.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 6002783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).