(5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C15H19N3O2 — CID 95208096

IUPAC(5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC#CCN(C)[C@H]1CCc2c(c(C(=O)O)nn2CC=C)C1
InChIInChI=1S/C15H19N3O2/c1-4-8-17(3)11-6-7-13-12(10-11)14(15(19)20)16-18(13)9-5-2/h1,5,11H,2,6-10H2,3H3,(H,19,20)/t11-/m0/s1
InChIKeyKJFMMGYQWQAKHV-NSHDSACASA-N
MW273.34 g/mol
LogP1.19
Rot. Bonds5

About (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95208096) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95208096
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC#CCN(C)[C@H]1CCc2c(c(C(=O)O)nn2CC=C)C1
InChIInChI=1S/C15H19N3O2/c1-4-8-17(3)11-6-7-13-12(10-11)14(15(19)20)16-18(13)9-5-2/h1,5,11H,2,6-10H2,3H3,(H,19,20)/t11-/m0/s1
InChIKeyKJFMMGYQWQAKHV-NSHDSACASA-N
XLogP1.19
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95208096) is (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C#CCN(C)[C@H]1CCc2c(c(C(=O)O)nn2CC=C)C1.
What is the InChIKey of (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is KJFMMGYQWQAKHV-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-8-17(3)11-6-7-13-12(10-11)14(15(19)20)16-18(13)9-5-2/h1,5,11H,2,6-10H2,3H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95208096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).