[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol

C12H19N3O3S — CID 115562747

IUPAC[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
SMILESCc1[nH]nc(S(=O)(=O)N2CC3CCCC3C2)c1CO
InChIInChI=1S/C12H19N3O3S/c1-8-11(7-16)12(14-13-8)19(17,18)15-5-9-3-2-4-10(9)6-15/h9-10,16H,2-7H2,1H3,(H,13,14)
InChIKeyJCKYVARBSCHWNP-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.63
Rot. Bonds3

About [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol

[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol (PubChem CID 115562747) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
PubChem CID115562747
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
SMILESCc1[nH]nc(S(=O)(=O)N2CC3CCCC3C2)c1CO
InChIInChI=1S/C12H19N3O3S/c1-8-11(7-16)12(14-13-8)19(17,18)15-5-9-3-2-4-10(9)6-15/h9-10,16H,2-7H2,1H3,(H,13,14)
InChIKeyJCKYVARBSCHWNP-UHFFFAOYSA-N
XLogP0.63
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol?
The IUPAC name of [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol (CID 115562747) is [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol.
What is the SMILES notation for [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol?
The canonical SMILES for [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol is Cc1[nH]nc(S(=O)(=O)N2CC3CCCC3C2)c1CO.
What is the InChIKey of [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol?
The InChIKey is JCKYVARBSCHWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8-11(7-16)12(14-13-8)19(17,18)15-5-9-3-2-4-10(9)6-15/h9-10,16H,2-7H2,1H3,(H,13,14).
What are the key properties of [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol?
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol has a molecular weight of 285.37 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol is sourced from PubChem (CID 115562747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).