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

C12H12BrF2N3O — CID 61283906

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
SMILESFC(F)Oc1ccc(Br)cc1CNCc1ccn[nH]1
InChIInChI=1S/C12H12BrF2N3O/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-17-18-10/h1-5,12,16H,6-7H2,(H,17,18)
InChIKeyOSNCIINWXLYXLT-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.06
Rot. Bonds6

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

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine (PubChem CID 61283906) has the molecular formula C12H12BrF2N3O and a molecular weight of 332.15 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
PubChem CID61283906
Molecular FormulaC12H12BrF2N3O
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
SMILESFC(F)Oc1ccc(Br)cc1CNCc1ccn[nH]1
InChIInChI=1S/C12H12BrF2N3O/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-17-18-10/h1-5,12,16H,6-7H2,(H,17,18)
InChIKeyOSNCIINWXLYXLT-UHFFFAOYSA-N
XLogP3.06
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43734084
3-(5-Bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
CID 155568079
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
5-[2-(difluoromethoxy)phenyl]-1H-pyrazole
CID 22660758
N,N'-dimethyl-N'-[[5-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 86305115
5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
CID 129178213
5-[5-bromo-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-amine
CID 130358930
5-[2-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 141330218
N-[5-[5-bromo-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155429385
5-[5-bromo-2-(difluoromethoxy)phenyl]-4-pyrazol-1-yl-1H-pyrazole
CID 174988231
5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 176905624

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine (CID 61283906) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine is FC(F)Oc1ccc(Br)cc1CNCc1ccn[nH]1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine?
The InChIKey is OSNCIINWXLYXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-17-18-10/h1-5,12,16H,6-7H2,(H,17,18).
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine has a molecular weight of 332.15 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine is sourced from PubChem (CID 61283906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).