2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine

C14H17Br2FN4 — CID 107953684

IUPAC2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C(N)c1cccc(Br)c1F
InChIInChI=1S/C14H17Br2FN4/c1-20(2)6-7-21-14(11(16)8-19-21)13(18)9-4-3-5-10(15)12(9)17/h3-5,8,13H,6-7,18H2,1-2H3
InChIKeyTWNVBDSVRTXBEO-UHFFFAOYSA-N
MW420.12 g/mol
LogP3.16
Rot. Bonds5

About 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine

2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 107953684) has the molecular formula C14H17Br2FN4 and a molecular weight of 420.12 g/mol. Its IUPAC name is 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID107953684
Molecular FormulaC14H17Br2FN4
Molecular Weight420.12 g/mol
Exact Mass417.98
IUPAC Name2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C(N)c1cccc(Br)c1F
InChIInChI=1S/C14H17Br2FN4/c1-20(2)6-7-21-14(11(16)8-19-21)13(18)9-4-3-5-10(15)12(9)17/h3-5,8,13H,6-7,18H2,1-2H3
InChIKeyTWNVBDSVRTXBEO-UHFFFAOYSA-N
XLogP3.16
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[amino-(2-chlorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114649288
2-[5-[amino-(2-bromo-4-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105041093
2-[5-[amino-(3-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114646291
2-[5-[amino-(2-fluoro-5-methylphenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105040981
2-[5-[amino-(2-bromo-5-methylphenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105041131
2-[4-bromo-5-[(2-bromophenyl)-hydrazinylmethyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105208582
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-bromophenyl)ethanamine
CID 114650069
2-[5-[amino-(3-chlorothiophen-2-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 105041078
2-[5-[amino-(4-methoxyphenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114646010
2-[5-[amino-(2-chlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114649283
2-[[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-hydrazinylmethyl]aniline
CID 105223775

Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine (CID 107953684) is 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Br)c1C(N)c1cccc(Br)c1F.
What is the InChIKey of 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is TWNVBDSVRTXBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2FN4/c1-20(2)6-7-21-14(11(16)8-19-21)13(18)9-4-3-5-10(15)12(9)17/h3-5,8,13H,6-7,18H2,1-2H3.
What are the key properties of 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 420.12 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino-(3-bromo-2-fluorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 107953684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).