3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline

C12H11Cl2F2N3O — CID 60935651

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C12H11Cl2F2N3O/c1-19-6-7(5-18-19)4-17-8-2-9(13)11(10(14)3-8)20-12(15)16/h2-3,5-6,12,17H,4H2,1H3
InChIKeyGQTBPYYSRIVMLH-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.94
Rot. Bonds5

About 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline

3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 60935651) has the molecular formula C12H11Cl2F2N3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID60935651
Molecular FormulaC12H11Cl2F2N3O
Molecular Weight322.14 g/mol
Exact Mass321.02
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C12H11Cl2F2N3O/c1-19-6-7(5-18-19)4-17-8-2-9(13)11(10(14)3-8)20-12(15)16/h2-3,5-6,12,17H,4H2,1H3
InChIKeyGQTBPYYSRIVMLH-UHFFFAOYSA-N
XLogP3.94
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline 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 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 60935651) is 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline is Cn1cc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cn1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is GQTBPYYSRIVMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F2N3O/c1-19-6-7(5-18-19)4-17-8-2-9(13)11(10(14)3-8)20-12(15)16/h2-3,5-6,12,17H,4H2,1H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 322.14 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 60935651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).