methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate

C18H24N6O2 — CID 111254617

IUPACmethyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccnc(-n2cccn2)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H24N6O2/c1-19-18(23-10-5-15(6-11-23)17(25)26-2)21-13-14-4-8-20-16(12-14)24-9-3-7-22-24/h3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3,(H,19,21)
InChIKeyOGDHEMCNLVOBJS-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.23
Rot. Bonds4

About methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254617) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254617
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Namemethyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccnc(-n2cccn2)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H24N6O2/c1-19-18(23-10-5-15(6-11-23)17(25)26-2)21-13-14-4-8-20-16(12-14)24-9-3-7-22-24/h3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3,(H,19,21)
InChIKeyOGDHEMCNLVOBJS-UHFFFAOYSA-N
XLogP1.23
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.23
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

4-(furan-2-carbonyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111166961
N',3,5-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111153533
N'-methyl-4-phenyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110960657
4-(2-hydroxyphenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111184848
4-N,4-N-dimethyl-1-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 87004175
2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486115
N',2,2-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 109488881
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451190
methyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254611
methyl 1-[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253976
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254617) is methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1ccnc(-n2cccn2)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is OGDHEMCNLVOBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-19-18(23-10-5-15(6-11-23)17(25)26-2)21-13-14-4-8-20-16(12-14)24-9-3-7-22-24/h3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3,(H,19,21).
What are the key properties of methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).