[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone

C26H23F2N5O3 — CID 1258220

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H23F2N5O3/c27-24(28)21-13-20(18-4-2-1-3-5-18)30-25-19(14-29-33(21)25)26(34)32-10-8-31(9-11-32)15-17-6-7-22-23(12-17)36-16-35-22/h1-7,12-14,24H,8-11,15-16H2
InChIKeyXOKVAQCOFZYPAN-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.02
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1258220) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1258220
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H23F2N5O3/c27-24(28)21-13-20(18-4-2-1-3-5-18)30-25-19(14-29-33(21)25)26(34)32-10-8-31(9-11-32)15-17-6-7-22-23(12-17)36-16-35-22/h1-7,12-14,24H,8-11,15-16H2
InChIKeyXOKVAQCOFZYPAN-UHFFFAOYSA-N
XLogP4.02
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1258220) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is XOKVAQCOFZYPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c27-24(28)21-13-20(18-4-2-1-3-5-18)30-25-19(14-29-33(21)25)26(34)32-10-8-31(9-11-32)15-17-6-7-22-23(12-17)36-16-35-22/h1-7,12-14,24H,8-11,15-16H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 491.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1258220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).