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

C16H14N4O3 — CID 51353055

IUPAC1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESCOCCn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C16H14N4O3/c1-23-5-4-19-9-11(7-17)14-6-13(2-3-15(14)19)20-10-12(8-18-20)16(21)22/h2-3,6,8-10H,4-5H2,1H3,(H,21,22)
InChIKeyHNDIPMZNLYRHTE-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.04
Rot. Bonds5

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

1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid (PubChem CID 51353055) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid
PubChem CID51353055
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESCOCCn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C16H14N4O3/c1-23-5-4-19-9-11(7-17)14-6-13(2-3-15(14)19)20-10-12(8-18-20)16(21)22/h2-3,6,8-10H,4-5H2,1H3,(H,21,22)
InChIKeyHNDIPMZNLYRHTE-UHFFFAOYSA-N
XLogP2.04
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid (CID 51353055) is 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid is COCCn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.
What is the InChIKey of 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is HNDIPMZNLYRHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-5-4-19-9-11(7-17)14-6-13(2-3-15(14)19)20-10-12(8-18-20)16(21)22/h2-3,6,8-10H,4-5H2,1H3,(H,21,22).
What are the key properties of 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid?
1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-(2-methoxyethyl)indol-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 51353055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).