(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C17H25N3O2 — CID 95217770

IUPAC(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCCCCC1)C2
InChIInChI=1S/C17H25N3O2/c1-2-9-20-15-8-7-13(19-10-5-3-4-6-11-19)12-14(15)16(18-20)17(21)22/h2,13H,1,3-12H2,(H,21,22)/t13-/m1/s1
InChIKeyYDSXYLMCSYQKOX-CYBMUJFWSA-N
MW303.41 g/mol
LogP2.50
Rot. Bonds4

About (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95217770) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95217770
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCCCCC1)C2
InChIInChI=1S/C17H25N3O2/c1-2-9-20-15-8-7-13(19-10-5-3-4-6-11-19)12-14(15)16(18-20)17(21)22/h2,13H,1,3-12H2,(H,21,22)/t13-/m1/s1
InChIKeyYDSXYLMCSYQKOX-CYBMUJFWSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

morpholin-4-yl-(5-piperidin-1-yl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45163501
5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56701561
1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
CID 45162099
1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56719177
azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160910
(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95219491
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56710945
5-(azocan-1-yl)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163019
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
(1-ethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazol-3-yl)-piperidin-1-ylmethanone
CID 45164151
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95217770) is (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCCCCC1)C2.
What is the InChIKey of (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is YDSXYLMCSYQKOX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-9-20-15-8-7-13(19-10-5-3-4-6-11-19)12-14(15)16(18-20)17(21)22/h2,13H,1,3-12H2,(H,21,22)/t13-/m1/s1.
What are the key properties of (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95217770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).