methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate

C9H15N3O2 — CID 79778979

IUPACmethyl 4-[(1-methylpyrazol-3-yl)amino]butanoate
SMILESCOC(=O)CCCNc1ccn(C)n1
InChIInChI=1S/C9H15N3O2/c1-12-7-5-8(11-12)10-6-3-4-9(13)14-2/h5,7H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyMOLNBICVCYCSOL-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.79
Rot. Bonds5

About methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate

methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate (PubChem CID 79778979) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylpyrazol-3-yl)amino]butanoate
PubChem CID79778979
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 4-[(1-methylpyrazol-3-yl)amino]butanoate
SMILESCOC(=O)CCCNc1ccn(C)n1
InChIInChI=1S/C9H15N3O2/c1-12-7-5-8(11-12)10-6-3-4-9(13)14-2/h5,7H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyMOLNBICVCYCSOL-UHFFFAOYSA-N
XLogP0.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate?
The IUPAC name of methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate (CID 79778979) is methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate is COC(=O)CCCNc1ccn(C)n1.
What is the InChIKey of methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate?
The InChIKey is MOLNBICVCYCSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-12-7-5-8(11-12)10-6-3-4-9(13)14-2/h5,7H,3-4,6H2,1-2H3,(H,10,11).
What are the key properties of methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate?
methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate has a molecular weight of 197.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylpyrazol-3-yl)amino]butanoate is sourced from PubChem (CID 79778979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).