7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid

C17H21N3O2S — CID 166288155

IUPAC7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1CC2(CCN(Cc3cn[nH]c3-c3ccsc3)CC2)C1
InChIInChI=1S/C17H21N3O2S/c21-16(22)13-7-17(8-13)2-4-20(5-3-17)10-14-9-18-19-15(14)12-1-6-23-11-12/h1,6,9,11,13H,2-5,7-8,10H2,(H,18,19)(H,21,22)
InChIKeyFDOAVANNWGCHAG-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.21
Rot. Bonds4

About 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid

7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 166288155) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
PubChem CID166288155
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1CC2(CCN(Cc3cn[nH]c3-c3ccsc3)CC2)C1
InChIInChI=1S/C17H21N3O2S/c21-16(22)13-7-17(8-13)2-4-20(5-3-17)10-14-9-18-19-15(14)12-1-6-23-11-12/h1,6,9,11,13H,2-5,7-8,10H2,(H,18,19)(H,21,22)
InChIKeyFDOAVANNWGCHAG-UHFFFAOYSA-N
XLogP3.21
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid (CID 166288155) is 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid is O=C(O)C1CC2(CCN(Cc3cn[nH]c3-c3ccsc3)CC2)C1.
What is the InChIKey of 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is FDOAVANNWGCHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-16(22)13-7-17(8-13)2-4-20(5-3-17)10-14-9-18-19-15(14)12-1-6-23-11-12/h1,6,9,11,13H,2-5,7-8,10H2,(H,18,19)(H,21,22).
What are the key properties of 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 166288155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).