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

C19H17BrF3N5O — CID 1220659

IUPAC[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)CC1
InChIInChI=1S/C19H17BrF3N5O/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/h2-5,10-11H,6-9H2,1H3
InChIKeyRRKHEDCOHUPQLV-UHFFFAOYSA-N
MW468.28 g/mol
LogP3.57
Rot. Bonds2

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

[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1220659) has the molecular formula C19H17BrF3N5O and a molecular weight of 468.28 g/mol. Its IUPAC name is [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1220659
Molecular FormulaC19H17BrF3N5O
Molecular Weight468.28 g/mol
Exact Mass467.06
IUPAC Name[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)CC1
InChIInChI=1S/C19H17BrF3N5O/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/h2-5,10-11H,6-9H2,1H3
InChIKeyRRKHEDCOHUPQLV-UHFFFAOYSA-N
XLogP3.57
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 1220659) is [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)CC1.
What is the InChIKey of [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RRKHEDCOHUPQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N5O/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/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 468.28 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1220659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).