[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C19H21BrF3N5O — CID 2884433

IUPAC[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)CC1
InChIInChI=1S/C19H21BrF3N5O/c1-26-6-8-27(9-7-26)18(29)14-11-24-28-16(19(21,22)23)10-15(25-17(14)28)12-2-4-13(20)5-3-12/h2-5,11,15-16,25H,6-10H2,1H3
InChIKeyXFPWTBCXQMBDKL-UHFFFAOYSA-N
MW472.31 g/mol
LogP3.69
Rot. Bonds2

About [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 2884433) has the molecular formula C19H21BrF3N5O and a molecular weight of 472.31 g/mol. Its IUPAC name is [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID2884433
Molecular FormulaC19H21BrF3N5O
Molecular Weight472.31 g/mol
Exact Mass471.09
IUPAC Name[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)CC1
InChIInChI=1S/C19H21BrF3N5O/c1-26-6-8-27(9-7-26)18(29)14-11-24-28-16(19(21,22)23)10-15(25-17(14)28)12-2-4-13(20)5-3-12/h2-5,11,15-16,25H,6-10H2,1H3
InChIKeyXFPWTBCXQMBDKL-UHFFFAOYSA-N
XLogP3.69
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 2884433) is [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)CC1.
What is the InChIKey of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XFPWTBCXQMBDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N5O/c1-26-6-8-27(9-7-26)18(29)14-11-24-28-16(19(21,22)23)10-15(25-17(14)28)12-2-4-13(20)5-3-12/h2-5,11,15-16,25H,6-10H2,1H3.
What are the key properties of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 472.31 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2884433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).