N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C24H30IN7 — CID 111218766

IUPACN'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccnc(-n2cccn2)c1)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C24H29N7.HI/c1-25-24(27-20-22-10-12-26-23(19-22)31-14-6-11-28-31)30-17-15-29(16-18-30)13-5-9-21-7-3-2-4-8-21;/h2-12,14,19H,13,15-18,20H2,1H3,(H,25,27);1H/b9-5+;
InChIKeyJXBRVOIBKGNYRQ-SZKNIZGXSA-N
MW543.46 g/mol
LogP3.29
Rot. Bonds6

About N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111218766) has the molecular formula C24H30IN7 and a molecular weight of 543.46 g/mol. Its IUPAC name is N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111218766
Molecular FormulaC24H30IN7
Molecular Weight543.46 g/mol
Exact Mass543.16
IUPAC NameN'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccnc(-n2cccn2)c1)N1CCN(C/C=C/c2ccccc2)CC1.I
InChIInChI=1S/C24H29N7.HI/c1-25-24(27-20-22-10-12-26-23(19-22)31-14-6-11-28-31)30-17-15-29(16-18-30)13-5-9-21-7-3-2-4-8-21;/h2-12,14,19H,13,15-18,20H2,1H3,(H,25,27);1H/b9-5+;
InChIKeyJXBRVOIBKGNYRQ-SZKNIZGXSA-N
XLogP3.29
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 53.29
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'-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
N',3,5-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111153533
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451190
4-(furan-2-carbonyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111166961
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218359
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218572
methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254617
N-[(4-cyanophenyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218703
N,N-dimethyl-4-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111218626
N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109453411
N',2,2-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 109488881

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111218766) is N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccnc(-n2cccn2)c1)N1CCN(C/C=C/c2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JXBRVOIBKGNYRQ-SZKNIZGXSA-N. The full InChI is InChI=1S/C24H29N7.HI/c1-25-24(27-20-22-10-12-26-23(19-22)31-14-6-11-28-31)30-17-15-29(16-18-30)13-5-9-21-7-3-2-4-8-21;/h2-12,14,19H,13,15-18,20H2,1H3,(H,25,27);1H/b9-5+;.
What are the key properties of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).