3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid

C7H7N3O2 — CID 105432572

IUPAC3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(N)c1C#N
InChIInChI=1S/C7H7N3O2/c1-3-4(2-8)5(9)6(10-3)7(11)12/h10H,9H2,1H3,(H,11,12)
InChIKeyKTTNASOOFZSQFG-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.48
Rot. Bonds1

About 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid

3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 105432572) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID105432572
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(N)c1C#N
InChIInChI=1S/C7H7N3O2/c1-3-4(2-8)5(9)6(10-3)7(11)12/h10H,9H2,1H3,(H,11,12)
InChIKeyKTTNASOOFZSQFG-UHFFFAOYSA-N
XLogP0.48
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid (CID 105432572) is 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(N)c1C#N.
What is the InChIKey of 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is KTTNASOOFZSQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-3-4(2-8)5(9)6(10-3)7(11)12/h10H,9H2,1H3,(H,11,12).
What are the key properties of 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid?
3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 165.15 g/mol, XLogP of 0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 105432572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).