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

C21H18ClF3N4O — CID 2883889

IUPACN-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIInChI=1S/C21H18ClF3N4O/c22-15-8-6-13(7-9-15)12-26-20(30)17-11-19-27-16(14-4-2-1-3-5-14)10-18(21(23,24)25)29(19)28-17/h1-9,11,16,18,27H,10,12H2,(H,26,30)
InChIKeySRBPZOCFAMXIDZ-UHFFFAOYSA-N
MW434.85 g/mol
LogP5.13
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2883889) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2883889
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC NameN-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIInChI=1S/C21H18ClF3N4O/c22-15-8-6-13(7-9-15)12-26-20(30)17-11-19-27-16(14-4-2-1-3-5-14)10-18(21(23,24)25)29(19)28-17/h1-9,11,16,18,27H,10,12H2,(H,26,30)
InChIKeySRBPZOCFAMXIDZ-UHFFFAOYSA-N
XLogP5.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2883889) is N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SRBPZOCFAMXIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c22-15-8-6-13(7-9-15)12-26-20(30)17-11-19-27-16(14-4-2-1-3-5-14)10-18(21(23,24)25)29(19)28-17/h1-9,11,16,18,27H,10,12H2,(H,26,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 434.85 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2883889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).