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

C10H15Cl2N3O2 — CID 103491649

IUPACmethyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate
SMILESCOC(=O)C(Cl)CNCc1c(Cl)c(C)nn1C
InChIInChI=1S/C10H15Cl2N3O2/c1-6-9(12)8(15(2)14-6)5-13-4-7(11)10(16)17-3/h7,13H,4-5H2,1-3H3
InChIKeyCGOYSYHNXWGOJP-UHFFFAOYSA-N
MW280.15 g/mol
LogP1.25
Rot. Bonds5

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

methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate (PubChem CID 103491649) has the molecular formula C10H15Cl2N3O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate
PubChem CID103491649
Molecular FormulaC10H15Cl2N3O2
Molecular Weight280.15 g/mol
Exact Mass279.05
IUPAC Namemethyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate
SMILESCOC(=O)C(Cl)CNCc1c(Cl)c(C)nn1C
InChIInChI=1S/C10H15Cl2N3O2/c1-6-9(12)8(15(2)14-6)5-13-4-7(11)10(16)17-3/h7,13H,4-5H2,1-3H3
InChIKeyCGOYSYHNXWGOJP-UHFFFAOYSA-N
XLogP1.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 51.25
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

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113406034
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-phenylpropan-1-amine
CID 104591492
methyl 2-chloro-3-[(4-methylphenyl)methylamino]propanoate
CID 103491747
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-hydroxypropanamide
CID 106174614
2-[[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256469
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1,1-dimethylhydrazine
CID 83014675
methyl 2-chloro-3-[(2-chlorophenyl)methylamino]propanoate
CID 103491926
(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid
CID 104876117
4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 106140381
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate
CID 103492239

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate (CID 103491649) is methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate is COC(=O)C(Cl)CNCc1c(Cl)c(C)nn1C.
What is the InChIKey of methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate?
The InChIKey is CGOYSYHNXWGOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N3O2/c1-6-9(12)8(15(2)14-6)5-13-4-7(11)10(16)17-3/h7,13H,4-5H2,1-3H3.
What are the key properties of methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate?
methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate has a molecular weight of 280.15 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 103491649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).