2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid

C17H22BrN3O2 — CID 120510270

IUPAC2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1cn(-c2ccc(Br)cc2)nc1C)C(=O)O
InChIInChI=1S/C17H22BrN3O2/c1-3-4-5-16(17(22)23)19-10-13-11-21(20-12(13)2)15-8-6-14(18)7-9-15/h6-9,11,16,19H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyGJKZFIPORXVIGF-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.68
Rot. Bonds8

About 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid

2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid (PubChem CID 120510270) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid
PubChem CID120510270
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1cn(-c2ccc(Br)cc2)nc1C)C(=O)O
InChIInChI=1S/C17H22BrN3O2/c1-3-4-5-16(17(22)23)19-10-13-11-21(20-12(13)2)15-8-6-14(18)7-9-15/h6-9,11,16,19H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyGJKZFIPORXVIGF-UHFFFAOYSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
CID 99779368
4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 120510085
4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127105
2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
CID 120509500
2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid
CID 122039632
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510226
2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
CID 120510162
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid?
The IUPAC name of 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid (CID 120510270) is 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid.
What is the SMILES notation for 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid?
The canonical SMILES for 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid is CCCCC(NCc1cn(-c2ccc(Br)cc2)nc1C)C(=O)O.
What is the InChIKey of 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid?
The InChIKey is GJKZFIPORXVIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-3-4-5-16(17(22)23)19-10-13-11-21(20-12(13)2)15-8-6-14(18)7-9-15/h6-9,11,16,19H,3-5,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid?
2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid has a molecular weight of 380.29 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid is sourced from PubChem (CID 120510270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).