3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide

C12H20N4O3S — CID 65374466

IUPAC3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(C(=O)N2CCCCCCC2)c1S(N)(=O)=O
InChIInChI=1S/C12H20N4O3S/c1-9-11(20(13,18)19)10(15-14-9)12(17)16-7-5-3-2-4-6-8-16/h2-8H2,1H3,(H,14,15)(H2,13,18,19)
InChIKeyAJJARAQFLOHGCN-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.77
Rot. Bonds2

About 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide

3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 65374466) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID65374466
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(C(=O)N2CCCCCCC2)c1S(N)(=O)=O
InChIInChI=1S/C12H20N4O3S/c1-9-11(20(13,18)19)10(15-14-9)12(17)16-7-5-3-2-4-6-8-16/h2-8H2,1H3,(H,14,15)(H2,13,18,19)
InChIKeyAJJARAQFLOHGCN-UHFFFAOYSA-N
XLogP0.77
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide (CID 65374466) is 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]nc(C(=O)N2CCCCCCC2)c1S(N)(=O)=O.
What is the InChIKey of 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is AJJARAQFLOHGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-9-11(20(13,18)19)10(15-14-9)12(17)16-7-5-3-2-4-6-8-16/h2-8H2,1H3,(H,14,15)(H2,13,18,19).
What are the key properties of 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide?
3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 65374466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).