5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H25F3N4O — CID 142866693

IUPAC5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C/C=C(\C=C)C1CC(C(F)(F)F)n2ncc(C(=O)NC(C)C(C)C)c2N1
InChIInChI=1S/C19H25F3N4O/c1-6-8-13(7-2)15-9-16(19(20,21)22)26-17(25-15)14(10-23-26)18(27)24-12(5)11(3)4/h6-8,10-12,15-16,25H,1-2,9H2,3-5H3,(H,24,27)/b13-8+
InChIKeyRDPVHXWQHBWBBJ-MDWZMJQESA-N
MW382.43 g/mol
LogP4.24
Rot. Bonds6

About 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142866693) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID142866693
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C/C=C(\C=C)C1CC(C(F)(F)F)n2ncc(C(=O)NC(C)C(C)C)c2N1
InChIInChI=1S/C19H25F3N4O/c1-6-8-13(7-2)15-9-16(19(20,21)22)26-17(25-15)14(10-23-26)18(27)24-12(5)11(3)4/h6-8,10-12,15-16,25H,1-2,9H2,3-5H3,(H,24,27)/b13-8+
InChIKeyRDPVHXWQHBWBBJ-MDWZMJQESA-N
XLogP4.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-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

6-(cyclopent-2-en-1-ylmethyl)-1-pentan-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135410309
6-(cyclopent-2-en-1-ylmethyl)-1-cyclopentyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135732721
US10118930, Example 101
CID 137018280
US10118930, Example 103
CID 137018571
US10118930, Example 326
CID 137018650
US10118930, Example 362
CID 137018668
N-hexyl-7-methyl-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153074
N-cyclohexyl-5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135889293
N-(4-tert-butylcyclohexyl)-5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153062
US10118930, Example 51
CID 137018245
US10118930, Example 99
CID 137018285
US10118930, Example 19
CID 137018318

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142866693) is 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C/C=C(\C=C)C1CC(C(F)(F)F)n2ncc(C(=O)NC(C)C(C)C)c2N1.
What is the InChIKey of 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RDPVHXWQHBWBBJ-MDWZMJQESA-N. The full InChI is InChI=1S/C19H25F3N4O/c1-6-8-13(7-2)15-9-16(19(20,21)22)26-17(25-15)14(10-23-26)18(27)24-12(5)11(3)4/h6-8,10-12,15-16,25H,1-2,9H2,3-5H3,(H,24,27)/b13-8+.
What are the key properties of 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142866693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).