3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide

C21H24N4O — CID 75264642

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
SMILESCc1cccc(CON=C(N)c2cccc(Cn3nc(C)cc3C)c2)c1
InChIInChI=1S/C21H24N4O/c1-15-6-4-8-19(10-15)14-26-24-21(22)20-9-5-7-18(12-20)13-25-17(3)11-16(2)23-25/h4-12H,13-14H2,1-3H3,(H2,22,24)
InChIKeyDHSGAVNEVOZWGG-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.69
Rot. Bonds6

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide (PubChem CID 75264642) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
PubChem CID75264642
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
SMILESCc1cccc(CON=C(N)c2cccc(Cn3nc(C)cc3C)c2)c1
InChIInChI=1S/C21H24N4O/c1-15-6-4-8-19(10-15)14-26-24-21(22)20-9-5-7-18(12-20)13-25-17(3)11-16(2)23-25/h4-12H,13-14H2,1-3H3,(H2,22,24)
InChIKeyDHSGAVNEVOZWGG-UHFFFAOYSA-N
XLogP3.69
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.69
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 57368832
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methoxy]benzenecarboximidamide
CID 126805497
methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate
CID 154864812
1-(diaminomethylidene)-2-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]guanidine
CID 168604101
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084051
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N,N-bis(2-methoxyethyl)benzamide
CID 56822003
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2-hydroxybenzohydrazide
CID 51128117
4-(difluoromethoxy)-3-methoxy-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
CID 134051463
3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969801
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 35324318
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide (CID 75264642) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide is Cc1cccc(CON=C(N)c2cccc(Cn3nc(C)cc3C)c2)c1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide?
The InChIKey is DHSGAVNEVOZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-6-4-8-19(10-15)14-26-24-21(22)20-9-5-7-18(12-20)13-25-17(3)11-16(2)23-25/h4-12H,13-14H2,1-3H3,(H2,22,24).
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide has a molecular weight of 348.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 75264642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).