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

C26H24F3N5O2 — CID 3653129

IUPAC(4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C26H24F3N5O2/c1-36-20-9-7-19(8-10-20)22-15-23(26(27,28)29)34-24(31-22)21(16-30-34)25(35)33-13-11-32(12-14-33)17-18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3
InChIKeyHFKCGKDMHGFQPE-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.38
Rot. Bonds5

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

(4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 3653129) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID3653129
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name(4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C26H24F3N5O2/c1-36-20-9-7-19(8-10-20)22-15-23(26(27,28)29)34-24(31-22)21(16-30-34)25(35)33-13-11-32(12-14-33)17-18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3
InChIKeyHFKCGKDMHGFQPE-UHFFFAOYSA-N
XLogP4.38
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 3653129) is (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is HFKCGKDMHGFQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-36-20-9-7-19(8-10-20)22-15-23(26(27,28)29)34-24(31-22)21(16-30-34)25(35)33-13-11-32(12-14-33)17-18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 495.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 3653129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).