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

C20H20F3N5O — CID 1251997

IUPAC(4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C20H20F3N5O/c1-2-26-8-10-27(11-9-26)19(29)16-13-18-24-15(14-6-4-3-5-7-14)12-17(20(21,22)23)28(18)25-16/h3-7,12-13H,2,8-11H2,1H3
InChIKeyAVKYYNBEIMEXIH-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.19
Rot. Bonds3

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

(4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1251997) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID1251997
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name(4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C20H20F3N5O/c1-2-26-8-10-27(11-9-26)19(29)16-13-18-24-15(14-6-4-3-5-7-14)12-17(20(21,22)23)28(18)25-16/h3-7,12-13H,2,8-11H2,1H3
InChIKeyAVKYYNBEIMEXIH-UHFFFAOYSA-N
XLogP3.19
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1251997) is (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is CCN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is AVKYYNBEIMEXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-2-26-8-10-27(11-9-26)19(29)16-13-18-24-15(14-6-4-3-5-7-14)12-17(20(21,22)23)28(18)25-16/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 403.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1251997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).