(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C19H24F2N4O3S — CID 46489820

IUPAC(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cnn1C(C)(C)C
InChIInChI=1S/C19H24F2N4O3S/c1-13-15(12-22-25(13)19(2,3)4)18(26)23-7-9-24(10-8-23)29(27,28)14-5-6-16(20)17(21)11-14/h5-6,11-12H,7-10H2,1-4H3
InChIKeyYJEIAAPXNAQJKJ-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.37
Rot. Bonds3

About (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 46489820) has the molecular formula C19H24F2N4O3S and a molecular weight of 426.49 g/mol. Its IUPAC name is (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID46489820
Molecular FormulaC19H24F2N4O3S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cnn1C(C)(C)C
InChIInChI=1S/C19H24F2N4O3S/c1-13-15(12-22-25(13)19(2,3)4)18(26)23-7-9-24(10-8-23)29(27,28)14-5-6-16(20)17(21)11-14/h5-6,11-12H,7-10H2,1-4H3
InChIKeyYJEIAAPXNAQJKJ-UHFFFAOYSA-N
XLogP2.37
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55940824
N-[2-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55350252
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24629532
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 55704390
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 16677482
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55883188
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4828425
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31852143
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38488057

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 46489820) is (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cnn1C(C)(C)C.
What is the InChIKey of (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YJEIAAPXNAQJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O3S/c1-13-15(12-22-25(13)19(2,3)4)18(26)23-7-9-24(10-8-23)29(27,28)14-5-6-16(20)17(21)11-14/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 426.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46489820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).