(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C21H28F2N4O3S — CID 46492456

IUPAC(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nn1C(C)(C)C
InChIInChI=1S/C21H28F2N4O3S/c1-14(2)18-13-17(24-27(18)21(3,4)5)20(28)25-8-10-26(11-9-25)31(29,30)19-12-15(22)6-7-16(19)23/h6-7,12-14H,8-11H2,1-5H3
InChIKeySTZKTCVHBDMNOZ-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.19
Rot. Bonds4

About (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 46492456) has the molecular formula C21H28F2N4O3S and a molecular weight of 454.54 g/mol. Its IUPAC name is (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID46492456
Molecular FormulaC21H28F2N4O3S
Molecular Weight454.54 g/mol
Exact Mass454.19
IUPAC Name(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nn1C(C)(C)C
InChIInChI=1S/C21H28F2N4O3S/c1-14(2)18-13-17(24-27(18)21(3,4)5)20(28)25-8-10-26(11-9-25)31(29,30)19-12-15(22)6-7-16(19)23/h6-7,12-14H,8-11H2,1-5H3
InChIKeySTZKTCVHBDMNOZ-UHFFFAOYSA-N
XLogP3.19
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
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(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
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(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 37000156
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 41275092
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212660
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41275096
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 9194106
1-(2,5-difluorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 17267165
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 18289403
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 32912403
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one
CID 55641491
[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810580

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 46492456) is (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone is CC(C)c1cc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nn1C(C)(C)C.
What is the InChIKey of (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is STZKTCVHBDMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O3S/c1-14(2)18-13-17(24-27(18)21(3,4)5)20(28)25-8-10-26(11-9-25)31(29,30)19-12-15(22)6-7-16(19)23/h6-7,12-14H,8-11H2,1-5H3.
What are the key properties of (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 454.54 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46492456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).