N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline

C13H13ClF3N3O — CID 1485318

IUPACN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2c(C(F)(F)F)nn(C)c2Cl)cc1
InChIInChI=1S/C13H13ClF3N3O/c1-20-12(14)10(11(19-20)13(15,16)17)7-18-8-3-5-9(21-2)6-4-8/h3-6,18H,7H2,1-2H3
InChIKeyTWCNJMKBYOKJEJ-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.71
Rot. Bonds4

About N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline

N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline (PubChem CID 1485318) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline
PubChem CID1485318
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2c(C(F)(F)F)nn(C)c2Cl)cc1
InChIInChI=1S/C13H13ClF3N3O/c1-20-12(14)10(11(19-20)13(15,16)17)7-18-8-3-5-9(21-2)6-4-8/h3-6,18H,7H2,1-2H3
InChIKeyTWCNJMKBYOKJEJ-UHFFFAOYSA-N
XLogP3.71
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline (CID 1485318) is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline is COc1ccc(NCc2c(C(F)(F)F)nn(C)c2Cl)cc1.
What is the InChIKey of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline?
The InChIKey is TWCNJMKBYOKJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-20-12(14)10(11(19-20)13(15,16)17)7-18-8-3-5-9(21-2)6-4-8/h3-6,18H,7H2,1-2H3.
What are the key properties of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline?
N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline has a molecular weight of 319.71 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 1485318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).