(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C29H28F3N5OS — CID 2884275

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H28F3N5OS/c30-29(31,32)25-18-22(24-12-7-17-39-24)33-26-19-23(34-37(25)26)28(38)36-15-13-35(14-16-36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,19,22,25,27,33H,13-16,18H2
InChIKeyXMLMKEOSWJGRHW-UHFFFAOYSA-N
MW551.64 g/mol
LogP6.15
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 2884275) has the molecular formula C29H28F3N5OS and a molecular weight of 551.64 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID2884275
Molecular FormulaC29H28F3N5OS
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H28F3N5OS/c30-29(31,32)25-18-22(24-12-7-17-39-24)33-26-19-23(34-37(25)26)28(38)36-15-13-35(14-16-36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,19,22,25,27,33H,13-16,18H2
InChIKeyXMLMKEOSWJGRHW-UHFFFAOYSA-N
XLogP6.15
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 2884275) is (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is XMLMKEOSWJGRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5OS/c30-29(31,32)25-18-22(24-12-7-17-39-24)33-26-19-23(34-37(25)26)28(38)36-15-13-35(14-16-36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,19,22,25,27,33H,13-16,18H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 551.64 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 2884275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).