N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline

C15H18F3N3O — CID 68721540

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline
SMILESCC(C)(C)c1[nH]ncc1CNc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O/c1-14(2,3)13-10(9-20-21-13)8-19-11-5-4-6-12(7-11)22-15(16,17)18/h4-7,9,19H,8H2,1-3H3,(H,20,21)
InChIKeyKQCCITTTZTYZNI-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.22
Rot. Bonds4

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline (PubChem CID 68721540) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline
PubChem CID68721540
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline
SMILESCC(C)(C)c1[nH]ncc1CNc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O/c1-14(2,3)13-10(9-20-21-13)8-19-11-5-4-6-12(7-11)22-15(16,17)18/h4-7,9,19H,8H2,1-3H3,(H,20,21)
InChIKeyKQCCITTTZTYZNI-UHFFFAOYSA-N
XLogP4.22
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-pyrazol-4-yl)ethanamine
CID 71914760
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 75415076
3,5-dimethoxy-N-(1H-pyrazol-3-ylmethyl)aniline
CID 19626230
3,3,3-trifluoro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropan-1-amine
CID 56705988
3-(2-fluoroethoxy)-N-(1H-indazol-7-ylmethyl)aniline
CID 71913358
1-Methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole
CID 100760944
(3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 124733987
3-(2-methylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]aniline
CID 10359458
3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721176
3-pentan-3-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721779
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline
CID 68721812
4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722023

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline (CID 68721540) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline is CC(C)(C)c1[nH]ncc1CNc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline?
The InChIKey is KQCCITTTZTYZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-14(2,3)13-10(9-20-21-13)8-19-11-5-4-6-12(7-11)22-15(16,17)18/h4-7,9,19H,8H2,1-3H3,(H,20,21).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline has a molecular weight of 313.32 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 68721540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).