3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline

C14H17F2N3O2 — CID 79570251

IUPAC3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cnn(C)c2C)cc1OC(F)F
InChIInChI=1S/C14H17F2N3O2/c1-9-10(8-18-19(9)2)7-17-11-4-5-12(20-3)13(6-11)21-14(15)16/h4-6,8,14,17H,7H2,1-3H3
InChIKeyGUBTUYBEGBBIEV-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.95
Rot. Bonds6

About 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline

3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline (PubChem CID 79570251) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline
PubChem CID79570251
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cnn(C)c2C)cc1OC(F)F
InChIInChI=1S/C14H17F2N3O2/c1-9-10(8-18-19(9)2)7-17-11-4-5-12(20-3)13(6-11)21-14(15)16/h4-6,8,14,17H,7H2,1-3H3
InChIKeyGUBTUYBEGBBIEV-UHFFFAOYSA-N
XLogP2.95
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline?
The IUPAC name of 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline (CID 79570251) is 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline is COc1ccc(NCc2cnn(C)c2C)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline?
The InChIKey is GUBTUYBEGBBIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-9-10(8-18-19(9)2)7-17-11-4-5-12(20-3)13(6-11)21-14(15)16/h4-6,8,14,17H,7H2,1-3H3.
What are the key properties of 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline?
3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline has a molecular weight of 297.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 79570251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).