1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid

C17H16N4O2 — CID 51352997

IUPAC1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C17H16N4O2/c1-11(2)8-20-9-12(6-18)15-5-14(3-4-16(15)20)21-10-13(7-19-21)17(22)23/h3-5,7,9-11H,8H2,1-2H3,(H,22,23)
InChIKeyVUFVRARTDXMBHD-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.05
Rot. Bonds4

About 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid

1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid (PubChem CID 51352997) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid
PubChem CID51352997
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C17H16N4O2/c1-11(2)8-20-9-12(6-18)15-5-14(3-4-16(15)20)21-10-13(7-19-21)17(22)23/h3-5,7,9-11H,8H2,1-2H3,(H,22,23)
InChIKeyVUFVRARTDXMBHD-UHFFFAOYSA-N
XLogP3.05
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid (CID 51352997) is 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid is CC(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.
What is the InChIKey of 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is VUFVRARTDXMBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11(2)8-20-9-12(6-18)15-5-14(3-4-16(15)20)21-10-13(7-19-21)17(22)23/h3-5,7,9-11H,8H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid?
1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-(2-methylpropyl)indol-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 51352997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).