[4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C21H21F2N5O3S — CID 29091602

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21F2N5O3S/c22-19(23)18-12-17(14-6-7-14)25-20-16(13-24-28(18)20)21(29)26-8-10-27(11-9-26)32(30,31)15-4-2-1-3-5-15/h1-5,12-14,19H,6-11H2
InChIKeyCDABGPIVTJYFBH-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.69
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 29091602) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID29091602
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21F2N5O3S/c22-19(23)18-12-17(14-6-7-14)25-20-16(13-24-28(18)20)21(29)26-8-10-27(11-9-26)32(30,31)15-4-2-1-3-5-15/h1-5,12-14,19H,6-11H2
InChIKeyCDABGPIVTJYFBH-UHFFFAOYSA-N
XLogP2.69
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 29091602) is [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is CDABGPIVTJYFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c22-19(23)18-12-17(14-6-7-14)25-20-16(13-24-28(18)20)21(29)26-8-10-27(11-9-26)32(30,31)15-4-2-1-3-5-15/h1-5,12-14,19H,6-11H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 461.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 29091602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).