ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate

C19H26N6O2 — CID 111162764

IUPACethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C19H26N6O2/c1-3-27-19(26)24-13-11-23(12-14-24)18(20-2)21-15-16-5-7-17(8-6-16)25-10-4-9-22-25/h4-10H,3,11-15H2,1-2H3,(H,20,21)
InChIKeyLIBNXOXZJQSLPE-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.72
Rot. Bonds4

About ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111162764) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111162764
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Nameethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C19H26N6O2/c1-3-27-19(26)24-13-11-23(12-14-24)18(20-2)21-15-16-5-7-17(8-6-16)25-10-4-9-22-25/h4-10H,3,11-15H2,1-2H3,(H,20,21)
InChIKeyLIBNXOXZJQSLPE-UHFFFAOYSA-N
XLogP1.72
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.72
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

ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
N',3,3-trimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738045
4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111132665
ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164113
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002
N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442076
ethyl 4-[N'-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163456
ethyl 4-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162964
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
ethyl 4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 45491519
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433282
ethyl 4-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111162764) is ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCc2ccc(-n3cccn3)cc2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is LIBNXOXZJQSLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-3-27-19(26)24-13-11-23(12-14-24)18(20-2)21-15-16-5-7-17(8-6-16)25-10-4-9-22-25/h4-10H,3,11-15H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 370.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111162764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).