2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C18H24IN7O — CID 111586138

IUPAC2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(-n2cccn2)c1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C18H23N7O.HI/c1-13(2)16-10-15(26-24-16)12-22-18(19-3)21-11-14-5-7-20-17(9-14)25-8-4-6-23-25;/h4-10,13H,11-12H2,1-3H3,(H2,19,21,22);1H
InChIKeyASXNONFNUQGQBP-UHFFFAOYSA-N
MW481.34 g/mol
LogP2.86
Rot. Bonds6

About 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111586138) has the molecular formula C18H24IN7O and a molecular weight of 481.34 g/mol. Its IUPAC name is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111586138
Molecular FormulaC18H24IN7O
Molecular Weight481.34 g/mol
Exact Mass481.11
IUPAC Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(-n2cccn2)c1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C18H23N7O.HI/c1-13(2)16-10-15(26-24-16)12-22-18(19-3)21-11-14-5-7-20-17(9-14)25-8-4-6-23-25;/h4-10,13H,11-12H2,1-3H3,(H2,19,21,22);1H
InChIKeyASXNONFNUQGQBP-UHFFFAOYSA-N
XLogP2.86
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111986276
1-(furan-2-ylmethyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 56801268
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584111
2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111000331
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111585083
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204279
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111182113
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111676187
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111937165
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584707
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111902712
1-(2-ethylhexyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111127734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111586138) is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(-n2cccn2)c1)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is ASXNONFNUQGQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O.HI/c1-13(2)16-10-15(26-24-16)12-22-18(19-3)21-11-14-5-7-20-17(9-14)25-8-4-6-23-25;/h4-10,13H,11-12H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 481.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111586138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).