1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine

C16H26F2N4O3S — CID 170144144

IUPAC1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine
SMILESCn1nc(C(C)(F)F)cc1S(=O)(=O)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C16H26F2N4O3S/c1-16(17,18)14-11-15(20(2)19-14)26(23,24)22-7-5-21(6-8-22)12-13-3-9-25-10-4-13/h11,13H,3-10,12H2,1-2H3
InChIKeyGHXFAYFPVDUFDR-UHFFFAOYSA-N
MW392.47 g/mol
LogP1.26
Rot. Bonds5

About 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine

1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine (PubChem CID 170144144) has the molecular formula C16H26F2N4O3S and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine
PubChem CID170144144
Molecular FormulaC16H26F2N4O3S
Molecular Weight392.47 g/mol
Exact Mass392.17
IUPAC Name1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine
SMILESCn1nc(C(C)(F)F)cc1S(=O)(=O)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C16H26F2N4O3S/c1-16(17,18)14-11-15(20(2)19-14)26(23,24)22-7-5-21(6-8-22)12-13-3-9-25-10-4-13/h11,13H,3-10,12H2,1-2H3
InChIKeyGHXFAYFPVDUFDR-UHFFFAOYSA-N
XLogP1.26
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine?
The IUPAC name of 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine (CID 170144144) is 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine is Cn1nc(C(C)(F)F)cc1S(=O)(=O)N1CCN(CC2CCOCC2)CC1.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine?
The InChIKey is GHXFAYFPVDUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N4O3S/c1-16(17,18)14-11-15(20(2)19-14)26(23,24)22-7-5-21(6-8-22)12-13-3-9-25-10-4-13/h11,13H,3-10,12H2,1-2H3.
What are the key properties of 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine?
1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine has a molecular weight of 392.47 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-4-(oxan-4-ylmethyl)piperazine is sourced from PubChem (CID 170144144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).