7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

C15H12IN3O2 — CID 91429855

IUPAC7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESN#Cc1c(I)c2n(c1-c1ccccc1)CCN(C(=O)O)C2
InChIInChI=1S/C15H12IN3O2/c16-13-11(8-17)14(10-4-2-1-3-5-10)19-7-6-18(15(20)21)9-12(13)19/h1-5H,6-7,9H2,(H,20,21)
InChIKeyKUFDRYVHYZZYHA-UHFFFAOYSA-N
MW393.18 g/mol
LogP3.12
Rot. Bonds1

About 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 91429855) has the molecular formula C15H12IN3O2 and a molecular weight of 393.18 g/mol. Its IUPAC name is 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID91429855
Molecular FormulaC15H12IN3O2
Molecular Weight393.18 g/mol
Exact Mass393.00
IUPAC Name7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESN#Cc1c(I)c2n(c1-c1ccccc1)CCN(C(=O)O)C2
InChIInChI=1S/C15H12IN3O2/c16-13-11(8-17)14(10-4-2-1-3-5-10)19-7-6-18(15(20)21)9-12(13)19/h1-5H,6-7,9H2,(H,20,21)
InChIKeyKUFDRYVHYZZYHA-UHFFFAOYSA-N
XLogP3.12
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-cyano-2-N-(2,3-dihydro-1H-inden-2-yl)-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58762012
3-cyano-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 118062035
8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 141064669
8-cyano-6-cyclopropyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 89486449
8-oxo-6-phenyl-1,5-diazatricyclo[7.4.1.05,14]tetradeca-6,9(14)-diene-7-carbonitrile
CID 134923733
7-cyano-6-(2-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 141064683
3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 69422557
1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 90787566
5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 91432306
3-(5-cyanofuran-2-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylic acid
CID 175591331
4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 174166624
7-chloro-2-N-(4-chlorophenyl)-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761841

Frequently Asked Questions

What is the IUPAC name of 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (CID 91429855) is 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is N#Cc1c(I)c2n(c1-c1ccccc1)CCN(C(=O)O)C2.
What is the InChIKey of 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is KUFDRYVHYZZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O2/c16-13-11(8-17)14(10-4-2-1-3-5-10)19-7-6-18(15(20)21)9-12(13)19/h1-5H,6-7,9H2,(H,20,21).
What are the key properties of 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 393.18 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-8-iodo-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 91429855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).