2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine

C19H21FN6O2S — CID 53075864

IUPAC2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21FN6O2S/c1-14-18(15(2)26(23-14)17-6-4-16(20)5-7-17)29(27,28)25-12-10-24(11-13-25)19-21-8-3-9-22-19/h3-9H,10-13H2,1-2H3
InChIKeyCYOBRCCWHBLNNU-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.93
Rot. Bonds4

About 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine

2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 53075864) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID53075864
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21FN6O2S/c1-14-18(15(2)26(23-14)17-6-4-16(20)5-7-17)29(27,28)25-12-10-24(11-13-25)19-21-8-3-9-22-19/h3-9H,10-13H2,1-2H3
InChIKeyCYOBRCCWHBLNNU-UHFFFAOYSA-N
XLogP1.93
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine (CID 53075864) is 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine is Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is CYOBRCCWHBLNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-14-18(15(2)26(23-14)17-6-4-16(20)5-7-17)29(27,28)25-12-10-24(11-13-25)19-21-8-3-9-22-19/h3-9H,10-13H2,1-2H3.
What are the key properties of 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine?
2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 416.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 53075864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).