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

C11H18ClN3O2 — CID 62013204

IUPACmethyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-8-9(11(12)15(3)13-8)7-14(2)6-5-10(16)17-4/h5-7H2,1-4H3
InChIKeyKEAVFOBUWSZSHR-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.38
Rot. Bonds5

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

methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate (PubChem CID 62013204) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate
PubChem CID62013204
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Namemethyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-8-9(11(12)15(3)13-8)7-14(2)6-5-10(16)17-4/h5-7H2,1-4H3
InChIKeyKEAVFOBUWSZSHR-UHFFFAOYSA-N
XLogP1.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]acetate
CID 62027451
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]-N-methylacetamide
CID 60796591
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
CID 60733316
ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate
CID 62028850
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propan-2-ol
CID 62334987
5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine
CID 107204911
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-N,N-diethylpropanamide
CID 115584824
2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid
CID 79268846
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-[(dimethylamino)methyl]-N-methylthiophene-2-carboxamide
CID 138003433
N-butyl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 60795956
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide
CID 113469983
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 60711401

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate (CID 62013204) is methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate is COC(=O)CCN(C)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate?
The InChIKey is KEAVFOBUWSZSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-8-9(11(12)15(3)13-8)7-14(2)6-5-10(16)17-4/h5-7H2,1-4H3.
What are the key properties of methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate?
methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate has a molecular weight of 259.74 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate is sourced from PubChem (CID 62013204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).