ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

C21H30N6O3 — CID 111163356

IUPACethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H30N6O3/c1-4-22-20(25-12-14-26(15-13-25)21(28)30-5-2)23-16-17-10-11-27(24-17)18-6-8-19(29-3)9-7-18/h6-11H,4-5,12-16H2,1-3H3,(H,22,23)
InChIKeyUZAMVPYLJWNALE-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.12
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163356) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163356
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Nameethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H30N6O3/c1-4-22-20(25-12-14-26(15-13-25)21(28)30-5-2)23-16-17-10-11-27(24-17)18-6-8-19(29-3)9-7-18/h6-11H,4-5,12-16H2,1-3H3,(H,22,23)
InChIKeyUZAMVPYLJWNALE-UHFFFAOYSA-N
XLogP2.12
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3R)-N-ethyl-3-hydroxy-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550922
N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184957
ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162792
N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726124
N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740880
ethyl 4-[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164794
N-[2-[[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927075
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163529
1-butyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
CID 111158879
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000418
1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163356) is ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is UZAMVPYLJWNALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-4-22-20(25-12-14-26(15-13-25)21(28)30-5-2)23-16-17-10-11-27(24-17)18-6-8-19(29-3)9-7-18/h6-11H,4-5,12-16H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).