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

C20H27F3N4O — CID 142866585

IUPACN-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-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)C)c2N1
InChIInChI=1S/C20H27F3N4O/c1-7-9-13(8-2)15-10-16(20(21,22)23)27-17(26-15)14(11-24-27)18(28)25-12(3)19(4,5)6/h7-9,11-12,15-16,26H,1-2,10H2,3-6H3,(H,25,28)/b13-9+
InChIKeyJWSCNZCARQNXRQ-UKTHLTGXSA-N
MW396.46 g/mol
LogP4.63
Rot. Bonds5

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

N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142866585) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID142866585
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC NameN-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-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)C)c2N1
InChIInChI=1S/C20H27F3N4O/c1-7-9-13(8-2)15-10-16(20(21,22)23)27-17(26-15)14(11-24-27)18(28)25-12(3)19(4,5)6/h7-9,11-12,15-16,26H,1-2,10H2,3-6H3,(H,25,28)/b13-9+
InChIKeyJWSCNZCARQNXRQ-UKTHLTGXSA-N
XLogP4.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
US10118930, Example 103
CID 137018571
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 93
CID 137018341
US10118930, Example 21
CID 137018451
N,N-dicyclohexyl-5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153011
5-cyclopropylidene-7-(difluoromethyl)-N-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153022
N-butan-2-yl-7-(difluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153029
[7-(difluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 136153039
N-cyclopentyl-5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153053
[5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 136153057

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142866585) is N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-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)C)c2N1.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JWSCNZCARQNXRQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-7-9-13(8-2)15-10-16(20(21,22)23)27-17(26-15)14(11-24-27)18(28)25-12(3)19(4,5)6/h7-9,11-12,15-16,26H,1-2,10H2,3-6H3,(H,25,28)/b13-9+.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142866585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).