5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one

C13H12F3N3O2 — CID 1487901

IUPAC5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCOCc1[nH][nH]c(=O)c1/C=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O2/c1-21-7-11-10(12(20)19-18-11)6-17-9-4-2-8(3-5-9)13(14,15)16/h2-6H,7H2,1H3,(H2,18,19,20)/b17-6+
InChIKeyLSHUIYNOMVPRMS-UBKPWBPPSA-N
MW299.25 g/mol
LogP2.62
Rot. Bonds4

About 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one

5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 1487901) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID1487901
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCOCc1[nH][nH]c(=O)c1/C=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O2/c1-21-7-11-10(12(20)19-18-11)6-17-9-4-2-8(3-5-9)13(14,15)16/h2-6H,7H2,1H3,(H2,18,19,20)/b17-6+
InChIKeyLSHUIYNOMVPRMS-UBKPWBPPSA-N
XLogP2.62
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (CID 1487901) is 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is COCc1[nH][nH]c(=O)c1/C=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is LSHUIYNOMVPRMS-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-21-7-11-10(12(20)19-18-11)6-17-9-4-2-8(3-5-9)13(14,15)16/h2-6H,7H2,1H3,(H2,18,19,20)/b17-6+.
What are the key properties of 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 299.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 1487901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).