(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C29H24F3N5OS — CID 1111037

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H24F3N5OS/c30-29(31,32)25-18-23(24-12-7-17-39-24)34-27-22(19-33-37(25)27)28(38)36-15-13-35(14-16-36)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17-19,26H,13-16H2
InChIKeyPRONAQWXGYDKCB-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.02
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1111037) has the molecular formula C29H24F3N5OS and a molecular weight of 547.61 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1111037
Molecular FormulaC29H24F3N5OS
Molecular Weight547.61 g/mol
Exact Mass547.17
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H24F3N5OS/c30-29(31,32)25-18-23(24-12-7-17-39-24)34-27-22(19-33-37(25)27)28(38)36-15-13-35(14-16-36)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17-19,26H,13-16H2
InChIKeyPRONAQWXGYDKCB-UHFFFAOYSA-N
XLogP6.02
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1111037) is (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is PRONAQWXGYDKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5OS/c30-29(31,32)25-18-23(24-12-7-17-39-24)34-27-22(19-33-37(25)27)28(38)36-15-13-35(14-16-36)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17-19,26H,13-16H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 547.61 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1111037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).