(1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane

C9H13N3O3S — CID 129353163

IUPAC(1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCn1cc(S(=O)(=O)N2C[C@H]3C[C@H]2CO3)cn1
InChIInChI=1S/C9H13N3O3S/c1-11-5-9(3-10-11)16(13,14)12-4-8-2-7(12)6-15-8/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m0/s1
InChIKeyZQDQHLFQYXGSLV-JGVFFNPUSA-N
MW243.29 g/mol
LogP-0.42
Rot. Bonds2

About (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 129353163) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID129353163
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name(1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCn1cc(S(=O)(=O)N2C[C@H]3C[C@H]2CO3)cn1
InChIInChI=1S/C9H13N3O3S/c1-11-5-9(3-10-11)16(13,14)12-4-8-2-7(12)6-15-8/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m0/s1
InChIKeyZQDQHLFQYXGSLV-JGVFFNPUSA-N
XLogP-0.42
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(1R,4S)-5-(2,6-difluorophenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129353572
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[3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]methanamine
CID 102783777
1-methylpyrazole-4-sulfonyl bromide
CID 130493718
1-[1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 79546057
N-methyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 115300352

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 129353163) is (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane is Cn1cc(S(=O)(=O)N2C[C@H]3C[C@H]2CO3)cn1.
What is the InChIKey of (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is ZQDQHLFQYXGSLV-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-11-5-9(3-10-11)16(13,14)12-4-8-2-7(12)6-15-8/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 243.29 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 129353163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).