1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid

C21H19N3O2 — CID 166161920

IUPAC1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid
SMILESCC#Cc1ccc(C(=O)O)c2c1cnn2C(C)c1ccc(C2CC2)nc1
InChIInChI=1S/C21H19N3O2/c1-3-4-14-7-9-17(21(25)26)20-18(14)12-23-24(20)13(2)16-8-10-19(22-11-16)15-5-6-15/h7-13,15H,5-6H2,1-2H3,(H,25,26)
InChIKeyXSRSPXKZOKJFST-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.99
Rot. Bonds4

About 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid

1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid (PubChem CID 166161920) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid.

Molecular Properties

Compound Name1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid
PubChem CID166161920
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid
SMILESCC#Cc1ccc(C(=O)O)c2c1cnn2C(C)c1ccc(C2CC2)nc1
InChIInChI=1S/C21H19N3O2/c1-3-4-14-7-9-17(21(25)26)20-18(14)12-23-24(20)13(2)16-8-10-19(22-11-16)15-5-6-15/h7-13,15H,5-6H2,1-2H3,(H,25,26)
InChIKeyXSRSPXKZOKJFST-UHFFFAOYSA-N
XLogP3.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid?
The IUPAC name of 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid (CID 166161920) is 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid.
What is the SMILES notation for 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid?
The canonical SMILES for 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid is CC#Cc1ccc(C(=O)O)c2c1cnn2C(C)c1ccc(C2CC2)nc1.
What is the InChIKey of 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid?
The InChIKey is XSRSPXKZOKJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-4-14-7-9-17(21(25)26)20-18(14)12-23-24(20)13(2)16-8-10-19(22-11-16)15-5-6-15/h7-13,15H,5-6H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid?
1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid is sourced from PubChem (CID 166161920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).