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

C17H16N4O2 — CID 51353122

IUPAC1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc3c(c2)c(C#N)cn3C(C)C)cc1C(=O)O
InChIInChI=1S/C17H16N4O2/c1-10(2)20-8-12(7-18)14-6-13(4-5-16(14)20)21-9-15(17(22)23)11(3)19-21/h4-6,8-10H,1-3H3,(H,22,23)
InChIKeyKAIOEIWORCOLOJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.29
Rot. Bonds3

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

1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 51353122) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid
PubChem CID51353122
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc3c(c2)c(C#N)cn3C(C)C)cc1C(=O)O
InChIInChI=1S/C17H16N4O2/c1-10(2)20-8-12(7-18)14-6-13(4-5-16(14)20)21-9-15(17(22)23)11(3)19-21/h4-6,8-10H,1-3H3,(H,22,23)
InChIKeyKAIOEIWORCOLOJ-UHFFFAOYSA-N
XLogP3.29
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.29
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-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid (CID 51353122) is 1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2ccc3c(c2)c(C#N)cn3C(C)C)cc1C(=O)O.
What is the InChIKey of 1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is KAIOEIWORCOLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-10(2)20-8-12(7-18)14-6-13(4-5-16(14)20)21-9-15(17(22)23)11(3)19-21/h4-6,8-10H,1-3H3,(H,22,23).
What are the key properties of 1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid?
1-(3-cyano-1-propan-2-ylindol-5-yl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.29, 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)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 51353122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).