3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid

C9H14N4O2 — CID 136753235

IUPAC3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid
SMILESC/C(=N\CCN)c1n[nH]c(C(=O)O)c1C
InChIInChI=1S/C9H14N4O2/c1-5-7(6(2)11-4-3-10)12-13-8(5)9(14)15/h3-4,10H2,1-2H3,(H,12,13)(H,14,15)/b11-6+
InChIKeyRXNLOVKKOBNJSX-IZZDOVSWSA-N
MW210.24 g/mol
LogP0.18
Rot. Bonds4

About 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid

3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid (PubChem CID 136753235) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid
PubChem CID136753235
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid
SMILESC/C(=N\CCN)c1n[nH]c(C(=O)O)c1C
InChIInChI=1S/C9H14N4O2/c1-5-7(6(2)11-4-3-10)12-13-8(5)9(14)15/h3-4,10H2,1-2H3,(H,12,13)(H,14,15)/b11-6+
InChIKeyRXNLOVKKOBNJSX-IZZDOVSWSA-N
XLogP0.18
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid (CID 136753235) is 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid is C/C(=N\CCN)c1n[nH]c(C(=O)O)c1C.
What is the InChIKey of 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is RXNLOVKKOBNJSX-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-5-7(6(2)11-4-3-10)12-13-8(5)9(14)15/h3-4,10H2,1-2H3,(H,12,13)(H,14,15)/b11-6+.
What are the key properties of 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid?
3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 210.24 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136753235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).