[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

C25H22F3N5O — CID 1254923

IUPAC[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3n2)cc1
InChIInChI=1S/C25H22F3N5O/c1-17-7-9-18(10-8-17)20-15-22(25(26,27)28)33-23(29-20)16-21(30-33)24(34)32-13-11-31(12-14-32)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3
InChIKeyPMFOUTBAVWYULB-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.69
Rot. Bonds3

About [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 1254923) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID1254923
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3n2)cc1
InChIInChI=1S/C25H22F3N5O/c1-17-7-9-18(10-8-17)20-15-22(25(26,27)28)33-23(29-20)16-21(30-33)24(34)32-13-11-31(12-14-32)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3
InChIKeyPMFOUTBAVWYULB-UHFFFAOYSA-N
XLogP4.69
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 1254923) is [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3n2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is PMFOUTBAVWYULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-17-7-9-18(10-8-17)20-15-22(25(26,27)28)33-23(29-20)16-21(30-33)24(34)32-13-11-31(12-14-32)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3.
What are the key properties of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 465.48 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 1254923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).