[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C17H23N5O3S — CID 70773302

IUPAC[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)[nH]n1
InChIInChI=1S/C17H23N5O3S/c1-20-7-3-4-16(20)14-8-15(19-18-14)17(23)22-10-12-5-6-13(22)11-21(9-12)26(2,24)25/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyKUNLTRGIBMXHTK-QWHCGFSZSA-N
MW377.47 g/mol
LogP0.91
Rot. Bonds3

About [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70773302) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70773302
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)[nH]n1
InChIInChI=1S/C17H23N5O3S/c1-20-7-3-4-16(20)14-8-15(19-18-14)17(23)22-10-12-5-6-13(22)11-21(9-12)26(2,24)25/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyKUNLTRGIBMXHTK-QWHCGFSZSA-N
XLogP0.91
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70773302) is [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cn1cccc1-c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)[nH]n1.
What is the InChIKey of [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is KUNLTRGIBMXHTK-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-20-7-3-4-16(20)14-8-15(19-18-14)17(23)22-10-12-5-6-13(22)11-21(9-12)26(2,24)25/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 377.47 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70773302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).