methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate

C12H19BrClN3O2 — CID 103492239

IUPACmethyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate
SMILESCCc1nn(CC)c(CNCC(Br)C(=O)OC)c1Cl
InChIInChI=1S/C12H19BrClN3O2/c1-4-9-11(14)10(17(5-2)16-9)7-15-6-8(13)12(18)19-3/h8,15H,4-7H2,1-3H3
InChIKeyLFUKQDWMRWKHAC-UHFFFAOYSA-N
MW352.66 g/mol
LogP2.14
Rot. Bonds7

About methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate

methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate (PubChem CID 103492239) has the molecular formula C12H19BrClN3O2 and a molecular weight of 352.66 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate
PubChem CID103492239
Molecular FormulaC12H19BrClN3O2
Molecular Weight352.66 g/mol
Exact Mass351.03
IUPAC Namemethyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate
SMILESCCc1nn(CC)c(CNCC(Br)C(=O)OC)c1Cl
InChIInChI=1S/C12H19BrClN3O2/c1-4-9-11(14)10(17(5-2)16-9)7-15-6-8(13)12(18)19-3/h8,15H,4-7H2,1-3H3
InChIKeyLFUKQDWMRWKHAC-UHFFFAOYSA-N
XLogP2.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine
CID 106117116
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-3-methylbutanamide
CID 106344866
5-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 114147580
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
[3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246172
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186716
1-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562558
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616081
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-hydroxypropanamide
CID 106174614
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
CID 107815099
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-one
CID 116708338

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate (CID 103492239) is methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate is CCc1nn(CC)c(CNCC(Br)C(=O)OC)c1Cl.
What is the InChIKey of methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate?
The InChIKey is LFUKQDWMRWKHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClN3O2/c1-4-9-11(14)10(17(5-2)16-9)7-15-6-8(13)12(18)19-3/h8,15H,4-7H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate?
methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate has a molecular weight of 352.66 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 103492239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).