N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine

C11H10BrF2N3O — CID 43776829

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine
SMILESFC(F)Oc1ccc(Br)cc1CNc1cn[nH]c1
InChIInChI=1S/C11H10BrF2N3O/c12-8-1-2-10(18-11(13)14)7(3-8)4-15-9-5-16-17-6-9/h1-3,5-6,11,15H,4H2,(H,16,17)
InChIKeyLXPGXRZKBDQSDM-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.39
Rot. Bonds5

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine (PubChem CID 43776829) has the molecular formula C11H10BrF2N3O and a molecular weight of 318.12 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine
PubChem CID43776829
Molecular FormulaC11H10BrF2N3O
Molecular Weight318.12 g/mol
Exact Mass317.00
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine
SMILESFC(F)Oc1ccc(Br)cc1CNc1cn[nH]c1
InChIInChI=1S/C11H10BrF2N3O/c12-8-1-2-10(18-11(13)14)7(3-8)4-15-9-5-16-17-6-9/h1-3,5-6,11,15H,4H2,(H,16,17)
InChIKeyLXPGXRZKBDQSDM-UHFFFAOYSA-N
XLogP3.39
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-difluoroethyl)-N-(2-methoxybenzyl)-1H-pyrazol-4-amine
CID 25247606
5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
CID 129178213
5-[5-bromo-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-amine
CID 130358930
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
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 37804021
N-[[2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine
CID 43534859
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-1-methylpyrazol-4-amine
CID 43534917
1-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-amine
CID 43534982
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine
CID 43539771
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrazol-4-amine
CID 43539859
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1H-pyrazol-4-amine
CID 43539860

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine (CID 43776829) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine is FC(F)Oc1ccc(Br)cc1CNc1cn[nH]c1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine?
The InChIKey is LXPGXRZKBDQSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3O/c12-8-1-2-10(18-11(13)14)7(3-8)4-15-9-5-16-17-6-9/h1-3,5-6,11,15H,4H2,(H,16,17).
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine has a molecular weight of 318.12 g/mol, XLogP of 3.39, 5 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]-1H-pyrazol-4-amine is sourced from PubChem (CID 43776829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).