4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid

C17H12N6O3 — CID 91384129

IUPAC4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
SMILESN#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1nc(C(=O)O)nc2ccnn12
InChIInChI=1S/C17H12N6O3/c18-8-9-1-3-11-10(7-9)2-4-12(11)20-16(24)15-22-14(17(25)26)21-13-5-6-19-23(13)15/h1,3,5-7,12H,2,4H2,(H,20,24)(H,25,26)/t12-/m0/s1
InChIKeyZZPYOOPXPHXKFT-LBPRGKRZSA-N
MW348.32 g/mol
LogP1.11
Rot. Bonds3

About 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid

4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid (PubChem CID 91384129) has the molecular formula C17H12N6O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
PubChem CID91384129
Molecular FormulaC17H12N6O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Name4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
SMILESN#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1nc(C(=O)O)nc2ccnn12
InChIInChI=1S/C17H12N6O3/c18-8-9-1-3-11-10(7-9)2-4-12(11)20-16(24)15-22-14(17(25)26)21-13-5-6-19-23(13)15/h1,3,5-7,12H,2,4H2,(H,20,24)(H,25,26)/t12-/m0/s1
InChIKeyZZPYOOPXPHXKFT-LBPRGKRZSA-N
XLogP1.11
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid?
The IUPAC name of 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid (CID 91384129) is 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid?
The canonical SMILES for 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid is N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1nc(C(=O)O)nc2ccnn12.
What is the InChIKey of 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid?
The InChIKey is ZZPYOOPXPHXKFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H12N6O3/c18-8-9-1-3-11-10(7-9)2-4-12(11)20-16(24)15-22-14(17(25)26)21-13-5-6-19-23(13)15/h1,3,5-7,12H,2,4H2,(H,20,24)(H,25,26)/t12-/m0/s1.
What are the key properties of 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid?
4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid has a molecular weight of 348.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid is sourced from PubChem (CID 91384129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).