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

C15H19F2N3O — CID 68723799

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline
SMILESCC(C)(C)c1[nH]ncc1CNc1cccc(OC(F)F)c1
InChIInChI=1S/C15H19F2N3O/c1-15(2,3)13-10(9-19-20-13)8-18-11-5-4-6-12(7-11)21-14(16)17/h4-7,9,14,18H,8H2,1-3H3,(H,19,20)
InChIKeyREZUTIFGAUJFIN-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.92
Rot. Bonds5

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

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline (PubChem CID 68723799) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline
PubChem CID68723799
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline
SMILESCC(C)(C)c1[nH]ncc1CNc1cccc(OC(F)F)c1
InChIInChI=1S/C15H19F2N3O/c1-15(2,3)13-10(9-19-20-13)8-18-11-5-4-6-12(7-11)21-14(16)17/h4-7,9,14,18H,8H2,1-3H3,(H,19,20)
InChIKeyREZUTIFGAUJFIN-UHFFFAOYSA-N
XLogP3.92
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]piperazine
CID 117209971
1-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
CID 142601318
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 56817430
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
[1-[2-(Difluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)propyl]hydrazine
CID 103025989
[1-[4-(Difluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)propyl]hydrazine
CID 103026236
1-[4-(difluoromethoxy)phenyl]-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030570
N-[[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 104233787
N-[[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 104233788
N-[[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 104233790
N-[[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 104233791

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline (CID 68723799) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline is CC(C)(C)c1[nH]ncc1CNc1cccc(OC(F)F)c1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline?
The InChIKey is REZUTIFGAUJFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c1-15(2,3)13-10(9-19-20-13)8-18-11-5-4-6-12(7-11)21-14(16)17/h4-7,9,14,18H,8H2,1-3H3,(H,19,20).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(difluoromethoxy)aniline has a molecular weight of 295.33 g/mol, XLogP of 3.92, 5 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-(difluoromethoxy)aniline is sourced from PubChem (CID 68723799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).