1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine

C16H20BrF2N3O — CID 119123410

IUPAC1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCC(C)(C)c1[nH]ncc1CNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C16H20BrF2N3O/c1-16(2,3)14-11(9-21-22-14)8-20-7-10-6-12(17)4-5-13(10)23-15(18)19/h4-6,9,15,20H,7-8H2,1-3H3,(H,21,22)
InChIKeyRDMNJQQQKPXCBS-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.36
Rot. Bonds6

About 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine

1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 119123410) has the molecular formula C16H20BrF2N3O and a molecular weight of 388.26 g/mol. Its IUPAC name is 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID119123410
Molecular FormulaC16H20BrF2N3O
Molecular Weight388.26 g/mol
Exact Mass387.08
IUPAC Name1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCC(C)(C)c1[nH]ncc1CNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C16H20BrF2N3O/c1-16(2,3)14-11(9-21-22-14)8-20-7-10-6-12(17)4-5-13(10)23-15(18)19/h4-6,9,15,20H,7-8H2,1-3H3,(H,21,22)
InChIKeyRDMNJQQQKPXCBS-UHFFFAOYSA-N
XLogP4.36
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine with MolForge

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43734084
N-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]cyclohexanamine
CID 6625305
N-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-phenylethanamine
CID 6625334
1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 53506834
7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 136543624
N,N'-dimethyl-N'-[[5-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 86305115
N-[[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 117613040
N-[[5-(4-fluoro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 117671154
N-[[5-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 117671176
5-[5-bromo-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-amine
CID 130358930
1-[[5-Bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole
CID 141409305
1-[[5-Bromo-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole
CID 141409315

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine (CID 119123410) is 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine is CC(C)(C)c1[nH]ncc1CNCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is RDMNJQQQKPXCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N3O/c1-16(2,3)14-11(9-21-22-14)8-20-7-10-6-12(17)4-5-13(10)23-15(18)19/h4-6,9,15,20H,7-8H2,1-3H3,(H,21,22).
What are the key properties of 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine?
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 388.26 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 119123410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).