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

C20H20F3N5O — CID 1113906

IUPAC[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1
InChIInChI=1S/C20H20F3N5O/c1-13-3-5-14(6-4-13)16-11-17(20(21,22)23)28-18(25-16)15(12-24-28)19(29)27-9-7-26(2)8-10-27/h3-6,11-12H,7-10H2,1-2H3
InChIKeyHMLUVIUHNYJEPW-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.11
Rot. Bonds2

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

[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1113906) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1113906
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1
InChIInChI=1S/C20H20F3N5O/c1-13-3-5-14(6-4-13)16-11-17(20(21,22)23)28-18(25-16)15(12-24-28)19(29)27-9-7-26(2)8-10-27/h3-6,11-12H,7-10H2,1-2H3
InChIKeyHMLUVIUHNYJEPW-UHFFFAOYSA-N
XLogP3.11
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.11
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-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 1113906) is [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HMLUVIUHNYJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-13-3-5-14(6-4-13)16-11-17(20(21,22)23)28-18(25-16)15(12-24-28)19(29)27-9-7-26(2)8-10-27/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 403.41 g/mol, XLogP of 3.11, 2 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-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1113906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).