1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid

C16H14N4O2 — CID 51039100

IUPAC1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22)
InChIKeyJLQQRYOWGCIMMZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid

1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid (PubChem CID 51039100) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid
PubChem CID51039100
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22)
InChIKeyJLQQRYOWGCIMMZ-UHFFFAOYSA-N
XLogP2.98
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid (CID 51039100) is 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid is CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.
What is the InChIKey of 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid?
The InChIKey is JLQQRYOWGCIMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22).
What are the key properties of 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid?
1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.98, 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-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 51039100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).