1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine

C22H25N5O — CID 111597792

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCc1nn(-c2ccccc2)c(C)c1C/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C22H25N5O/c1-15-19(16(2)27(26-15)17-8-4-3-5-9-17)14-24-22(23)25-20-12-13-28-21-11-7-6-10-18(20)21/h3-11,20H,12-14H2,1-2H3,(H3,23,24,25)
InChIKeyVJZRJVKONICUAY-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.42
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111597792) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111597792
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCc1nn(-c2ccccc2)c(C)c1C/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C22H25N5O/c1-15-19(16(2)27(26-15)17-8-4-3-5-9-17)14-24-22(23)25-20-12-13-28-21-11-7-6-10-18(20)21/h3-11,20H,12-14H2,1-2H3,(H3,23,24,25)
InChIKeyVJZRJVKONICUAY-UHFFFAOYSA-N
XLogP3.42
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 39967848
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119140875
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111599488
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140950
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 120662503
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111033772
4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111598376
1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
CID 120580491
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111597779
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide
CID 120662331

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine (CID 111597792) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine is Cc1nn(-c2ccccc2)c(C)c1C/N=C(\N)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is VJZRJVKONICUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-15-19(16(2)27(26-15)17-8-4-3-5-9-17)14-24-22(23)25-20-12-13-28-21-11-7-6-10-18(20)21/h3-11,20H,12-14H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 375.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111597792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).