N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide

C18H27IN6 — CID 109453411

IUPACN',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccnc(-n2cccn2)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H26N6.HI/c1-17(2)13-23(18(17,3)4)16(19-5)21-12-14-7-9-20-15(11-14)24-10-6-8-22-24;/h6-11H,12-13H2,1-5H3,(H,19,21);1H
InChIKeyKOOQYNDOKKNDJM-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.08
Rot. Bonds3

About N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide

N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide (PubChem CID 109453411) has the molecular formula C18H27IN6 and a molecular weight of 454.36 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide
PubChem CID109453411
Molecular FormulaC18H27IN6
Molecular Weight454.36 g/mol
Exact Mass454.13
IUPAC NameN',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccnc(-n2cccn2)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H26N6.HI/c1-17(2)13-23(18(17,3)4)16(19-5)21-12-14-7-9-20-15(11-14)24-10-6-8-22-24;/h6-11H,12-13H2,1-5H3,(H,19,21);1H
InChIKeyKOOQYNDOKKNDJM-UHFFFAOYSA-N
XLogP3.08
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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',2,2-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 109488881
N',3,5-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111153533
N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451948
N'-methyl-4-phenyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110960657
N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
4-(2-hydroxyphenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111184848
2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486115
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
methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254617
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111218766
1-cyclopentyl-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110989663

Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide (CID 109453411) is N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccnc(-n2cccn2)c1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide?
The InChIKey is KOOQYNDOKKNDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6.HI/c1-17(2)13-23(18(17,3)4)16(19-5)21-12-14-7-9-20-15(11-14)24-10-6-8-22-24;/h6-11H,12-13H2,1-5H3,(H,19,21);1H.
What are the key properties of N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide?
N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).