4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

C18H16F3N3O — CID 91604288

IUPAC4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1ccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c1-25-14-8-6-13(7-9-14)24-17(12-10-22-23-11-12)15-4-2-3-5-16(15)18(19,20)21/h2-11,17,24H,1H3,(H,22,23)
InChIKeyATWZSSJRJYDWRQ-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.64
Rot. Bonds5

About 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 91604288) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID91604288
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1ccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c1-25-14-8-6-13(7-9-14)24-17(12-10-22-23-11-12)15-4-2-3-5-16(15)18(19,20)21/h2-11,17,24H,1H3,(H,22,23)
InChIKeyATWZSSJRJYDWRQ-UHFFFAOYSA-N
XLogP4.64
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 91604288) is 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is COc1ccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is ATWZSSJRJYDWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-25-14-8-6-13(7-9-14)24-17(12-10-22-23-11-12)15-4-2-3-5-16(15)18(19,20)21/h2-11,17,24H,1H3,(H,22,23).
What are the key properties of 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 347.34 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 91604288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).