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

C10H17ClN4O2 — CID 67780984

IUPACmethyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)n1nc(C)c(CCC(=O)OC)c1C
InChIInChI=1S/C10H16N4O2.ClH/c1-6-8(4-5-9(15)16-3)7(2)14(13-6)10(11)12;/h4-5H2,1-3H3,(H3,11,12);1H
InChIKeyIIZVEMWGXWDYKL-UHFFFAOYSA-N
MW260.72 g/mol
LogP0.77
Rot. Bonds3

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

methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride (PubChem CID 67780984) has the molecular formula C10H17ClN4O2 and a molecular weight of 260.72 g/mol. Its IUPAC name is methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride
PubChem CID67780984
Molecular FormulaC10H17ClN4O2
Molecular Weight260.72 g/mol
Exact Mass260.10
IUPAC Namemethyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)n1nc(C)c(CCC(=O)OC)c1C
InChIInChI=1S/C10H16N4O2.ClH/c1-6-8(4-5-9(15)16-3)7(2)14(13-6)10(11)12;/h4-5H2,1-3H3,(H3,11,12);1H
InChIKeyIIZVEMWGXWDYKL-UHFFFAOYSA-N
XLogP0.77
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 50.77
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 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride (CID 67780984) is methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride is Cl.[H]/N=C(\N)n1nc(C)c(CCC(=O)OC)c1C.
What is the InChIKey of methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride?
The InChIKey is IIZVEMWGXWDYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2.ClH/c1-6-8(4-5-9(15)16-3)7(2)14(13-6)10(11)12;/h4-5H2,1-3H3,(H3,11,12);1H.
What are the key properties of methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride?
methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 67780984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).