1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid

C17H14N4O2 — CID 51353057

IUPAC1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid
SMILESN#Cc1cn(C2CCC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIInChI=1S/C17H14N4O2/c18-7-11-9-20(13-2-1-3-13)16-5-4-14(6-15(11)16)21-10-12(8-19-21)17(22)23/h4-6,8-10,13H,1-3H2,(H,22,23)
InChIKeyFBXUOKRQKMMANW-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.12
Rot. Bonds3

About 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid

1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid (PubChem CID 51353057) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid
PubChem CID51353057
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid
SMILESN#Cc1cn(C2CCC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIInChI=1S/C17H14N4O2/c18-7-11-9-20(13-2-1-3-13)16-5-4-14(6-15(11)16)21-10-12(8-19-21)17(22)23/h4-6,8-10,13H,1-3H2,(H,22,23)
InChIKeyFBXUOKRQKMMANW-UHFFFAOYSA-N
XLogP3.12
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.12
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-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid (CID 51353057) is 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid is N#Cc1cn(C2CCC2)c2ccc(-n3cc(C(=O)O)cn3)cc12.
What is the InChIKey of 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid?
The InChIKey is FBXUOKRQKMMANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-7-11-9-20(13-2-1-3-13)16-5-4-14(6-15(11)16)21-10-12(8-19-21)17(22)23/h4-6,8-10,13H,1-3H2,(H,22,23).
What are the key properties of 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid?
1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid has a molecular weight of 306.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-1-cyclobutylindol-5-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 51353057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).