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

C19H18F3N3O2 — CID 68722232

IUPAC3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C19H18F3N3O2/c1-26-16-8-7-15(9-17(16)27-2)23-10-13-11-24-25-18(13)12-3-5-14(6-4-12)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25)
InChIKeyLZVYHZKTJVNCHY-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.72
Rot. Bonds6

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

3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68722232) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68722232
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C19H18F3N3O2/c1-26-16-8-7-15(9-17(16)27-2)23-10-13-11-24-25-18(13)12-3-5-14(6-4-12)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25)
InChIKeyLZVYHZKTJVNCHY-UHFFFAOYSA-N
XLogP4.72
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.72
H-Bond Donors ≤ 52
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 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68722232) is 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is COc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is LZVYHZKTJVNCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-26-16-8-7-15(9-17(16)27-2)23-10-13-11-24-25-18(13)12-3-5-14(6-4-12)19(20,21)22/h3-9,11,23H,10H2,1-2H3,(H,24,25).
What are the key properties of 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 377.37 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68722232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).