3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde

C17H19N5O3S — CID 145286840

IUPAC3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde
SMILESCN1CC2CC2(O)C1.Cc1c(C=O)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C11H8N4O2S.C6H11NO/c1-6-7(5-16)4-12-15(6)11-13-9(17)8-2-3-18-10(8)14-11;1-7-3-5-2-6(5,8)4-7/h2-5H,1H3,(H,13,14,17);5,8H,2-4H2,1H3
InChIKeyWMGMVRRIIHNQJP-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.97
Rot. Bonds2

About 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde

3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde (PubChem CID 145286840) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde
PubChem CID145286840
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde
SMILESCN1CC2CC2(O)C1.Cc1c(C=O)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C11H8N4O2S.C6H11NO/c1-6-7(5-16)4-12-15(6)11-13-9(17)8-2-3-18-10(8)14-11;1-7-3-5-2-6(5,8)4-7/h2-5H,1H3,(H,13,14,17);5,8H,2-4H2,1H3
InChIKeyWMGMVRRIIHNQJP-UHFFFAOYSA-N
XLogP0.97
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde (CID 145286840) is 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde is CN1CC2CC2(O)C1.Cc1c(C=O)cnn1-c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is WMGMVRRIIHNQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S.C6H11NO/c1-6-7(5-16)4-12-15(6)11-13-9(17)8-2-3-18-10(8)14-11;1-7-3-5-2-6(5,8)4-7/h2-5H,1H3,(H,13,14,17);5,8H,2-4H2,1H3.
What are the key properties of 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde?
3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 373.44 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 145286840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).