4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine

C13H22N4O2S — CID 65318955

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine
SMILESCCn1cc(S(=O)(=O)N2CCCC3CCCC32)c(N)n1
InChIInChI=1S/C13H22N4O2S/c1-2-16-9-12(13(14)15-16)20(18,19)17-8-4-6-10-5-3-7-11(10)17/h9-11H,2-8H2,1H3,(H2,14,15)
InChIKeyMIOVIHHHEZLPLE-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.44
Rot. Bonds3

About 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine (PubChem CID 65318955) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine
PubChem CID65318955
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine
SMILESCCn1cc(S(=O)(=O)N2CCCC3CCCC32)c(N)n1
InChIInChI=1S/C13H22N4O2S/c1-2-16-9-12(13(14)15-16)20(18,19)17-8-4-6-10-5-3-7-11(10)17/h9-11H,2-8H2,1H3,(H2,14,15)
InChIKeyMIOVIHHHEZLPLE-UHFFFAOYSA-N
XLogP1.44
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine (CID 65318955) is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine is CCn1cc(S(=O)(=O)N2CCCC3CCCC32)c(N)n1.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine?
The InChIKey is MIOVIHHHEZLPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-2-16-9-12(13(14)15-16)20(18,19)17-8-4-6-10-5-3-7-11(10)17/h9-11H,2-8H2,1H3,(H2,14,15).
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine?
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine has a molecular weight of 298.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-1-ethylpyrazol-3-amine is sourced from PubChem (CID 65318955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).