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

C17H14N4O3 — CID 51353060

IUPAC1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESN#Cc1cn(C2CCOC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIInChI=1S/C17H14N4O3/c18-6-11-8-20(14-3-4-24-10-14)16-2-1-13(5-15(11)16)21-9-12(7-19-21)17(22)23/h1-2,5,7-9,14H,3-4,10H2,(H,22,23)
InChIKeyUTAJYBFWSDJEMI-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.36
Rot. Bonds3

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

1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid (PubChem CID 51353060) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid
PubChem CID51353060
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESN#Cc1cn(C2CCOC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIInChI=1S/C17H14N4O3/c18-6-11-8-20(14-3-4-24-10-14)16-2-1-13(5-15(11)16)21-9-12(7-19-21)17(22)23/h1-2,5,7-9,14H,3-4,10H2,(H,22,23)
InChIKeyUTAJYBFWSDJEMI-UHFFFAOYSA-N
XLogP2.36
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.36
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-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid (CID 51353060) is 1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid is N#Cc1cn(C2CCOC2)c2ccc(-n3cc(C(=O)O)cn3)cc12.
What is the InChIKey of 1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is UTAJYBFWSDJEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-6-11-8-20(14-3-4-24-10-14)16-2-1-13(5-15(11)16)21-9-12(7-19-21)17(22)23/h1-2,5,7-9,14H,3-4,10H2,(H,22,23).
What are the key properties of 1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid?
1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-(oxolan-3-yl)indol-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 51353060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).