N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H20ClF3N4O — CID 2884357

IUPACN-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1nn2c(c1Cl)NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C18H20ClF3N4O/c1-2-3-9-23-17(27)15-14(19)16-24-12(11-7-5-4-6-8-11)10-13(18(20,21)22)26(16)25-15/h4-8,12-13,24H,2-3,9-10H2,1H3,(H,23,27)
InChIKeyIZDBQPAKIKRRCQ-UHFFFAOYSA-N
MW400.83 g/mol
LogP4.73
Rot. Bonds5

About N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2884357) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2884357
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC NameN-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1nn2c(c1Cl)NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C18H20ClF3N4O/c1-2-3-9-23-17(27)15-14(19)16-24-12(11-7-5-4-6-8-11)10-13(18(20,21)22)26(16)25-15/h4-8,12-13,24H,2-3,9-10H2,1H3,(H,23,27)
InChIKeyIZDBQPAKIKRRCQ-UHFFFAOYSA-N
XLogP4.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.73
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-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2884357) is N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCCCNC(=O)c1nn2c(c1Cl)NC(c1ccccc1)CC2C(F)(F)F.
What is the InChIKey of N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IZDBQPAKIKRRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c1-2-3-9-23-17(27)15-14(19)16-24-12(11-7-5-4-6-8-11)10-13(18(20,21)22)26(16)25-15/h4-8,12-13,24H,2-3,9-10H2,1H3,(H,23,27).
What are the key properties of N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 400.83 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2884357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).