N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H21F3N4O — CID 659612

IUPACN-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIInChI=1S/C18H21F3N4O/c1-2-3-9-22-17(26)14-11-16-23-13(12-7-5-4-6-8-12)10-15(18(19,20)21)25(16)24-14/h4-8,11,13,15,23H,2-3,9-10H2,1H3,(H,22,26)
InChIKeyFUPYVWBFPLDBKE-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.07
Rot. Bonds5

About N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 659612) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID659612
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC NameN-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIInChI=1S/C18H21F3N4O/c1-2-3-9-22-17(26)14-11-16-23-13(12-7-5-4-6-8-12)10-15(18(19,20)21)25(16)24-14/h4-8,11,13,15,23H,2-3,9-10H2,1H3,(H,22,26)
InChIKeyFUPYVWBFPLDBKE-UHFFFAOYSA-N
XLogP4.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 659612) is N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCCCNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2.
What is the InChIKey of N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FUPYVWBFPLDBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-2-3-9-22-17(26)14-11-16-23-13(12-7-5-4-6-8-12)10-15(18(19,20)21)25(16)24-14/h4-8,11,13,15,23H,2-3,9-10H2,1H3,(H,22,26).
What are the key properties of N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 366.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 659612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).