4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide

C12H23N5O2S — CID 77088565

IUPAC4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide
SMILESCC(C)(C)c1cc(CN2CCN(S(N)(=O)=O)CC2)[nH]n1
InChIInChI=1S/C12H23N5O2S/c1-12(2,3)11-8-10(14-15-11)9-16-4-6-17(7-5-16)20(13,18)19/h8H,4-7,9H2,1-3H3,(H,14,15)(H2,13,18,19)
InChIKeyWXBDGGIVEZMZKK-UHFFFAOYSA-N
MW301.42 g/mol
LogP0.03
Rot. Bonds3

About 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide

4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide (PubChem CID 77088565) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide
PubChem CID77088565
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide
SMILESCC(C)(C)c1cc(CN2CCN(S(N)(=O)=O)CC2)[nH]n1
InChIInChI=1S/C12H23N5O2S/c1-12(2,3)11-8-10(14-15-11)9-16-4-6-17(7-5-16)20(13,18)19/h8H,4-7,9H2,1-3H3,(H,14,15)(H2,13,18,19)
InChIKeyWXBDGGIVEZMZKK-UHFFFAOYSA-N
XLogP0.03
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide (CID 77088565) is 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide is CC(C)(C)c1cc(CN2CCN(S(N)(=O)=O)CC2)[nH]n1.
What is the InChIKey of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide?
The InChIKey is WXBDGGIVEZMZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-12(2,3)11-8-10(14-15-11)9-16-4-6-17(7-5-16)20(13,18)19/h8H,4-7,9H2,1-3H3,(H,14,15)(H2,13,18,19).
What are the key properties of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide?
4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide has a molecular weight of 301.42 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 77088565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).