1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid

C17H16N4O2 — CID 51353056

IUPAC1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid
SMILESCCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C17H16N4O2/c1-3-11(2)20-9-12(7-18)15-6-14(4-5-16(15)20)21-10-13(8-19-21)17(22)23/h4-6,8-11H,3H2,1-2H3,(H,22,23)
InChIKeyLSOYNNUHHWBKML-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.37
Rot. Bonds4

About 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid

1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid (PubChem CID 51353056) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid
PubChem CID51353056
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid
SMILESCCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C17H16N4O2/c1-3-11(2)20-9-12(7-18)15-6-14(4-5-16(15)20)21-10-13(8-19-21)17(22)23/h4-6,8-11H,3H2,1-2H3,(H,22,23)
InChIKeyLSOYNNUHHWBKML-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid (CID 51353056) is 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid is CCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.
What is the InChIKey of 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid?
The InChIKey is LSOYNNUHHWBKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-3-11(2)20-9-12(7-18)15-6-14(4-5-16(15)20)21-10-13(8-19-21)17(22)23/h4-6,8-11H,3H2,1-2H3,(H,22,23).
What are the key properties of 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid?
1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-yl-3-cyanoindol-5-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 51353056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).