5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol

C15H21N3O — CID 166810007

IUPAC5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
SMILESC#CC1(O)CC2CC(c3nn(C)c(N)c3C)CC2C1
InChIInChI=1S/C15H21N3O/c1-4-15(19)7-11-5-10(6-12(11)8-15)13-9(2)14(16)18(3)17-13/h1,10-12,19H,5-8,16H2,2-3H3
InChIKeyXCFXOFUFZRBWOB-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.58
Rot. Bonds1

About 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol

5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 166810007) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
PubChem CID166810007
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
SMILESC#CC1(O)CC2CC(c3nn(C)c(N)c3C)CC2C1
InChIInChI=1S/C15H21N3O/c1-4-15(19)7-11-5-10(6-12(11)8-15)13-9(2)14(16)18(3)17-13/h1,10-12,19H,5-8,16H2,2-3H3
InChIKeyXCFXOFUFZRBWOB-UHFFFAOYSA-N
XLogP1.58
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The IUPAC name of 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol (CID 166810007) is 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol is C#CC1(O)CC2CC(c3nn(C)c(N)c3C)CC2C1.
What is the InChIKey of 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The InChIKey is XCFXOFUFZRBWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-15(19)7-11-5-10(6-12(11)8-15)13-9(2)14(16)18(3)17-13/h1,10-12,19H,5-8,16H2,2-3H3.
What are the key properties of 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 259.35 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1,4-dimethylpyrazol-3-yl)-2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 166810007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).