N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H28IN7 — CID 110960658

IUPACN-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H27N7.HI/c1-2-23-22(28-15-13-27(14-16-28)20-7-4-3-5-8-20)25-18-19-9-11-24-21(17-19)29-12-6-10-26-29;/h3-12,17H,2,13-16,18H2,1H3,(H,23,25);1H
InChIKeyGPRVTOLCWPGAPW-UHFFFAOYSA-N
MW517.42 g/mol
LogP3.17
Rot. Bonds5

About N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110960658) has the molecular formula C22H28IN7 and a molecular weight of 517.42 g/mol. Its IUPAC name is N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110960658
Molecular FormulaC22H28IN7
Molecular Weight517.42 g/mol
Exact Mass517.15
IUPAC NameN-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H27N7.HI/c1-2-23-22(28-15-13-27(14-16-28)20-7-4-3-5-8-20)25-18-19-9-11-24-21(17-19)29-12-6-10-26-29;/h3-12,17H,2,13-16,18H2,1H3,(H,23,25);1H
InChIKeyGPRVTOLCWPGAPW-UHFFFAOYSA-N
XLogP3.17
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 53.17
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242647
N-ethyl-4-phenyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962078
N-ethyl-3-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723394
N'-methyl-4-phenyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110960657
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962082
N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946394
1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188958
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111290549

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110960658) is N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GPRVTOLCWPGAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7.HI/c1-2-23-22(28-15-13-27(14-16-28)20-7-4-3-5-8-20)25-18-19-9-11-24-21(17-19)29-12-6-10-26-29;/h3-12,17H,2,13-16,18H2,1H3,(H,23,25);1H.
What are the key properties of N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).