methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate

C14H23N5O2 — CID 111742283

IUPACmethyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C14H23N5O2/c1-15-14(16-6-4-13(20)21-3)19-7-5-11(10-19)12-8-17-18(2)9-12/h8-9,11H,4-7,10H2,1-3H3,(H,15,16)
InChIKeyZJPKLKDOVDRDEM-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.35
Rot. Bonds4

About methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate

methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate (PubChem CID 111742283) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate
PubChem CID111742283
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Namemethyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C14H23N5O2/c1-15-14(16-6-4-13(20)21-3)19-7-5-11(10-19)12-8-17-18(2)9-12/h8-9,11H,4-7,10H2,1-3H3,(H,15,16)
InChIKeyZJPKLKDOVDRDEM-UHFFFAOYSA-N
XLogP0.35
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
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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Related Compounds

N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111740931
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111743034
N-(2-cyclopentylethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143744
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide
CID 119143792
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742630
N-cyclopropyl-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide
CID 119143872
methyl 6-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]hexanoate;hydroiodide
CID 111740737

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate (CID 111742283) is methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate?
The InChIKey is ZJPKLKDOVDRDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-15-14(16-6-4-13(20)21-3)19-7-5-11(10-19)12-8-17-18(2)9-12/h8-9,11H,4-7,10H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate?
methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate has a molecular weight of 293.37 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanoate is sourced from PubChem (CID 111742283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).