N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C23H30IN7 — CID 111221044

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C23H29N7.HI/c1-18-21(19(2)30(27-18)20-9-5-4-6-10-20)17-26-23(24-3)29-15-13-28(14-16-29)22-11-7-8-12-25-22;/h4-12H,13-17H2,1-3H3,(H,24,26);1H
InChIKeyXZBVWTZIZMJDCC-UHFFFAOYSA-N
MW531.45 g/mol
LogP3.40
Rot. Bonds4

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111221044) has the molecular formula C23H30IN7 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111221044
Molecular FormulaC23H30IN7
Molecular Weight531.45 g/mol
Exact Mass531.16
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C23H29N7.HI/c1-18-21(19(2)30(27-18)20-9-5-4-6-10-20)17-26-23(24-3)29-15-13-28(14-16-29)22-11-7-8-12-25-22;/h4-12H,13-17H2,1-3H3,(H,24,26);1H
InChIKeyXZBVWTZIZMJDCC-UHFFFAOYSA-N
XLogP3.40
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 53.40
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

ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221013
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378964
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960900
N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205239
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219608
N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221143
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111221044) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is XZBVWTZIZMJDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7.HI/c1-18-21(19(2)30(27-18)20-9-5-4-6-10-20)17-26-23(24-3)29-15-13-28(14-16-29)22-11-7-8-12-25-22;/h4-12H,13-17H2,1-3H3,(H,24,26);1H.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 531.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111221044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).