4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine

C19H21FN6O2S — CID 50946302

IUPAC4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)ncn2)n1
InChIInChI=1S/C19H21FN6O2S/c1-14-10-15(2)26(23-14)19-12-18(21-13-22-19)24-6-8-25(9-7-24)29(27,28)17-5-3-4-16(20)11-17/h3-5,10-13H,6-9H2,1-2H3
InChIKeyRNMMARFQTONUQA-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.93
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 50946302) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID50946302
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)ncn2)n1
InChIInChI=1S/C19H21FN6O2S/c1-14-10-15(2)26(23-14)19-12-18(21-13-22-19)24-6-8-25(9-7-24)29(27,28)17-5-3-4-16(20)11-17/h3-5,10-13H,6-9H2,1-2H3
InChIKeyRNMMARFQTONUQA-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 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 50946302) is 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)ncn2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is RNMMARFQTONUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-14-10-15(2)26(23-14)19-12-18(21-13-22-19)24-6-8-25(9-7-24)29(27,28)17-5-3-4-16(20)11-17/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)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 4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 50946302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).