3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C18H16F3N3O — CID 68722415

IUPAC3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCOc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3N3O/c1-25-16-4-2-3-15(9-16)22-10-13-11-23-24-17(13)12-5-7-14(8-6-12)18(19,20)21/h2-9,11,22H,10H2,1H3,(H,23,24)
InChIKeyQOUKLWQAEJNTDF-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.72
Rot. Bonds5

About 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68722415) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68722415
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCOc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3N3O/c1-25-16-4-2-3-15(9-16)22-10-13-11-23-24-17(13)12-5-7-14(8-6-12)18(19,20)21/h2-9,11,22H,10H2,1H3,(H,23,24)
InChIKeyQOUKLWQAEJNTDF-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68722415) is 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is COc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is QOUKLWQAEJNTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-25-16-4-2-3-15(9-16)22-10-13-11-23-24-17(13)12-5-7-14(8-6-12)18(19,20)21/h2-9,11,22H,10H2,1H3,(H,23,24).
What are the key properties of 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 347.34 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68722415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).