1-prop-1-ynylindazole-3-carboxylic acid

C11H8N2O2 — CID 21478807

IUPAC1-prop-1-ynylindazole-3-carboxylic acid
SMILESCC#Cn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C11H8N2O2/c1-2-7-13-9-6-4-3-5-8(9)10(12-13)11(14)15/h3-6H,1H3,(H,14,15)
InChIKeyIHHVGEPQLSSZHY-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.56
Rot. Bonds1

About 1-prop-1-ynylindazole-3-carboxylic acid

1-prop-1-ynylindazole-3-carboxylic acid (PubChem CID 21478807) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 1-prop-1-ynylindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-prop-1-ynylindazole-3-carboxylic acid
PubChem CID21478807
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name1-prop-1-ynylindazole-3-carboxylic acid
SMILESCC#Cn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C11H8N2O2/c1-2-7-13-9-6-4-3-5-8(9)10(12-13)11(14)15/h3-6H,1H3,(H,14,15)
InChIKeyIHHVGEPQLSSZHY-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid
CID 162310578
1-(2-methylprop-2-enyl)indazole-3-carboxylic acid
CID 18695551
1-pyrrolidin-1-ylindazole-3-carboxylic acid
CID 71259520
1-[(4-chloro-2-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11666981
1-(2-methylidenebutyl)indazole-3-carboxylic acid
CID 66045729
1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11602268
1-[2-(ethylamino)-2-oxoethyl]indazole-3-carboxylic acid
CID 63106286
1-[4-(1-hydroxyethyl)phenyl]indazole-3-carboxylic acid
CID 56717092
1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
CID 55158701
1-(5-fluoropentyl)indazole-3-carboxylic acid
CID 102334108
1-[(4-phenylphenyl)methyl]indazole-3-carboxylic acid
CID 11515406
1-(3,3,3-trifluoropropyl)indazole-3-carboxylic acid
CID 64566513

Frequently Asked Questions

What is the IUPAC name of 1-prop-1-ynylindazole-3-carboxylic acid?
The IUPAC name of 1-prop-1-ynylindazole-3-carboxylic acid (CID 21478807) is 1-prop-1-ynylindazole-3-carboxylic acid.
What is the SMILES notation for 1-prop-1-ynylindazole-3-carboxylic acid?
The canonical SMILES for 1-prop-1-ynylindazole-3-carboxylic acid is CC#Cn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-prop-1-ynylindazole-3-carboxylic acid?
The InChIKey is IHHVGEPQLSSZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-2-7-13-9-6-4-3-5-8(9)10(12-13)11(14)15/h3-6H,1H3,(H,14,15).
What are the key properties of 1-prop-1-ynylindazole-3-carboxylic acid?
1-prop-1-ynylindazole-3-carboxylic acid has a molecular weight of 200.20 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-ynylindazole-3-carboxylic acid is sourced from PubChem (CID 21478807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).