methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride

C9H15ClN4O2 — CID 67780670

IUPACmethyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)n1nc(C)c(CC(=O)OC)c1C
InChIInChI=1S/C9H14N4O2.ClH/c1-5-7(4-8(14)15-3)6(2)13(12-5)9(10)11;/h4H2,1-3H3,(H3,10,11);1H
InChIKeyOOFVLXXPMTWPHE-UHFFFAOYSA-N
MW246.70 g/mol
LogP0.38
Rot. Bonds2

About methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride

methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride (PubChem CID 67780670) has the molecular formula C9H15ClN4O2 and a molecular weight of 246.70 g/mol. Its IUPAC name is methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride
PubChem CID67780670
Molecular FormulaC9H15ClN4O2
Molecular Weight246.70 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)n1nc(C)c(CC(=O)OC)c1C
InChIInChI=1S/C9H14N4O2.ClH/c1-5-7(4-8(14)15-3)6(2)13(12-5)9(10)11;/h4H2,1-3H3,(H3,10,11);1H
InChIKeyOOFVLXXPMTWPHE-UHFFFAOYSA-N
XLogP0.38
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride?
The IUPAC name of methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride (CID 67780670) is methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride is Cl.[H]/N=C(\N)n1nc(C)c(CC(=O)OC)c1C.
What is the InChIKey of methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride?
The InChIKey is OOFVLXXPMTWPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2.ClH/c1-5-7(4-8(14)15-3)6(2)13(12-5)9(10)11;/h4H2,1-3H3,(H3,10,11);1H.
What are the key properties of methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride?
methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride has a molecular weight of 246.70 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)acetate;hydrochloride is sourced from PubChem (CID 67780670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).