(4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C32H30F3N5O3 — CID 2884383

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H30F3N5O3/c33-32(34,35)28-18-24(23-11-12-26-27(17-23)43-20-42-26)36-29-19-25(37-40(28)29)31(41)39-15-13-38(14-16-39)30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,19,24,28,30,36H,13-16,18,20H2
InChIKeyWIMZUKKDKJOVEK-UHFFFAOYSA-N
MW589.62 g/mol
LogP5.82
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 2884383) has the molecular formula C32H30F3N5O3 and a molecular weight of 589.62 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID2884383
Molecular FormulaC32H30F3N5O3
Molecular Weight589.62 g/mol
Exact Mass589.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H30F3N5O3/c33-32(34,35)28-18-24(23-11-12-26-27(17-23)43-20-42-26)36-29-19-25(37-40(28)29)31(41)39-15-13-38(14-16-39)30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,19,24,28,30,36H,13-16,18,20H2
InChIKeyWIMZUKKDKJOVEK-UHFFFAOYSA-N
XLogP5.82
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 2884383) is (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is WIMZUKKDKJOVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O3/c33-32(34,35)28-18-24(23-11-12-26-27(17-23)43-20-42-26)36-29-19-25(37-40(28)29)31(41)39-15-13-38(14-16-39)30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,19,24,28,30,36H,13-16,18,20H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 589.62 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 2884383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).