2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

C14H25BrN4O2 — CID 107425804

IUPAC2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCCc1nn(CC)c(CN(CCN(C)C)CC(=O)O)c1Br
InChIInChI=1S/C14H25BrN4O2/c1-5-11-14(15)12(19(6-2)16-11)9-18(10-13(20)21)8-7-17(3)4/h5-10H2,1-4H3,(H,20,21)
InChIKeyZAIDHCROAFTHFS-UHFFFAOYSA-N
MW361.28 g/mol
LogP1.68
Rot. Bonds9

About 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107425804) has the molecular formula C14H25BrN4O2 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107425804
Molecular FormulaC14H25BrN4O2
Molecular Weight361.28 g/mol
Exact Mass360.12
IUPAC Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCCc1nn(CC)c(CN(CCN(C)C)CC(=O)O)c1Br
InChIInChI=1S/C14H25BrN4O2/c1-5-11-14(15)12(19(6-2)16-11)9-18(10-13(20)21)8-7-17(3)4/h5-10H2,1-4H3,(H,20,21)
InChIKeyZAIDHCROAFTHFS-UHFFFAOYSA-N
XLogP1.68
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-methylamino]propan-1-ol
CID 114230746
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426084
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484847
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 79277477
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-ynylamino]acetic acid
CID 79283138
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112663836
N'-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79667456
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797179
1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555306
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
CID 103447397
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694982
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107425804) is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is CCc1nn(CC)c(CN(CCN(C)C)CC(=O)O)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is ZAIDHCROAFTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN4O2/c1-5-11-14(15)12(19(6-2)16-11)9-18(10-13(20)21)8-7-17(3)4/h5-10H2,1-4H3,(H,20,21).
What are the key properties of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 361.28 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107425804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).