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

C18H16F3N3O — CID 68722023

IUPAC4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3N3O/c1-25-16-8-6-15(7-9-16)22-10-13-11-23-24-17(13)12-2-4-14(5-3-12)18(19,20)21/h2-9,11,22H,10H2,1H3,(H,23,24)
InChIKeyIGFAZQJTGRRHMR-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.72
Rot. Bonds5

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

4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68722023) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68722023
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3N3O/c1-25-16-8-6-15(7-9-16)22-10-13-11-23-24-17(13)12-2-4-14(5-3-12)18(19,20)21/h2-9,11,22H,10H2,1H3,(H,23,24)
InChIKeyIGFAZQJTGRRHMR-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

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68517263
1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 68566096
1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenyl)piperazine
CID 2812421
1-(2-ethoxyphenyl)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812423
1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812599
1-(1,5-dimethyl-3-pyrazolyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 16191714
1-[(3-methoxyphenyl)methyl]-3-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]urea
CID 68560881
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68566290
1-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]piperazine
CID 117209918
1-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]piperazine
CID 117209971
N,N'-dimethyl-N'-[[5-[3-(2-phenylethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117615952
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68722023) is 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is COc1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is IGFAZQJTGRRHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-25-16-8-6-15(7-9-16)22-10-13-11-23-24-17(13)12-2-4-14(5-3-12)18(19,20)21/h2-9,11,22H,10H2,1H3,(H,23,24).
What are the key properties of 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
4-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 4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68722023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).