5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide

C17H24N4O3 — CID 154508668

IUPAC5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide
SMILESCOc1ccccc1C1=NN(C(N)=NOC2CCCCO2)CC1C
InChIInChI=1S/C17H24N4O3/c1-12-11-21(17(18)20-24-15-9-5-6-10-23-15)19-16(12)13-7-3-4-8-14(13)22-2/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3,(H2,18,20)
InChIKeySBDIYZFACXKKAI-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.12
Rot. Bonds4

About 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide

5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 154508668) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID154508668
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide
SMILESCOc1ccccc1C1=NN(C(N)=NOC2CCCCO2)CC1C
InChIInChI=1S/C17H24N4O3/c1-12-11-21(17(18)20-24-15-9-5-6-10-23-15)19-16(12)13-7-3-4-8-14(13)22-2/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3,(H2,18,20)
InChIKeySBDIYZFACXKKAI-UHFFFAOYSA-N
XLogP2.12
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide (CID 154508668) is 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide is COc1ccccc1C1=NN(C(N)=NOC2CCCCO2)CC1C.
What is the InChIKey of 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is SBDIYZFACXKKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-12-11-21(17(18)20-24-15-9-5-6-10-23-15)19-16(12)13-7-3-4-8-14(13)22-2/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3,(H2,18,20).
What are the key properties of 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide?
5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 332.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-4-methyl-N'-(oxan-2-yloxy)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 154508668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).