1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C22H23N7O — CID 111552012

IUPAC1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H23N7O/c1-2-23-22(25-14-17-9-11-24-20(13-17)29-12-6-10-27-29)26-15-19-16-30-21(28-19)18-7-4-3-5-8-18/h3-13,16H,2,14-15H2,1H3,(H2,23,25,26)
InChIKeyCBBRPKLIUYMIGP-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.18
Rot. Bonds7

About 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111552012) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111552012
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H23N7O/c1-2-23-22(25-14-17-9-11-24-20(13-17)29-12-6-10-27-29)26-15-19-16-30-21(28-19)18-7-4-3-5-8-18/h3-13,16H,2,14-15H2,1H3,(H2,23,25,26)
InChIKeyCBBRPKLIUYMIGP-UHFFFAOYSA-N
XLogP3.18
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.18
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'}

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Related Compounds

1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111199246
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013146
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111216673
1-ethyl-3-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111123863
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111981277
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111876464
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111948740
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552664
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111000332
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111553550

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111552012) is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is CBBRPKLIUYMIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-2-23-22(25-14-17-9-11-24-20(13-17)29-12-6-10-27-29)26-15-19-16-30-21(28-19)18-7-4-3-5-8-18/h3-13,16H,2,14-15H2,1H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 401.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111552012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).