(1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C16H18N4O2S — CID 50961381

IUPAC(1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCn1nc(-c2cccs2)cc1C(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2
InChIInChI=1S/C16H18N4O2S/c1-19-13(8-12(18-19)14-3-2-6-23-14)16(22)20-10-4-5-11(20)9-17-15(21)7-10/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,17,21)/t10-,11+/m1/s1
InChIKeyOUVLXAZPTCGKEL-MNOVXSKESA-N
MW330.41 g/mol
LogP1.64
Rot. Bonds2

About (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 50961381) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID50961381
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCn1nc(-c2cccs2)cc1C(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2
InChIInChI=1S/C16H18N4O2S/c1-19-13(8-12(18-19)14-3-2-6-23-14)16(22)20-10-4-5-11(20)9-17-15(21)7-10/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,17,21)/t10-,11+/m1/s1
InChIKeyOUVLXAZPTCGKEL-MNOVXSKESA-N
XLogP1.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 50961381) is (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is Cn1nc(-c2cccs2)cc1C(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2.
What is the InChIKey of (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is OUVLXAZPTCGKEL-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-19-13(8-12(18-19)14-3-2-6-23-14)16(22)20-10-4-5-11(20)9-17-15(21)7-10/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,17,21)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 330.41 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 50961381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).