N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H14BrF3N4OS — CID 3133702

IUPACN-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIInChI=1S/C18H14BrF3N4OS/c19-10-3-5-11(6-4-10)23-17(27)13-9-16-24-12(14-2-1-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,24H,8H2,(H,23,27)
InChIKeyMYROBHIBQCDNCN-UHFFFAOYSA-N
MW471.30 g/mol
LogP5.62
Rot. Bonds3

About N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133702) has the molecular formula C18H14BrF3N4OS and a molecular weight of 471.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133702
Molecular FormulaC18H14BrF3N4OS
Molecular Weight471.30 g/mol
Exact Mass470.00
IUPAC NameN-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIInChI=1S/C18H14BrF3N4OS/c19-10-3-5-11(6-4-10)23-17(27)13-9-16-24-12(14-2-1-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,24H,8H2,(H,23,27)
InChIKeyMYROBHIBQCDNCN-UHFFFAOYSA-N
XLogP5.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.30
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133702) is N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(Br)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2.
What is the InChIKey of N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MYROBHIBQCDNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4OS/c19-10-3-5-11(6-4-10)23-17(27)13-9-16-24-12(14-2-1-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,24H,8H2,(H,23,27).
What are the key properties of N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 471.30 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).