methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate

C14H20ClN3O3 — CID 76912418

IUPACmethyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C=Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C14H20ClN3O3/c1-5-8-18(9-13(20)21-4)12(19)7-6-11-10(2)16-17(3)14(11)15/h6-7H,5,8-9H2,1-4H3
InChIKeyWGTZDWDSRVLBAY-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate

methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate (PubChem CID 76912418) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
PubChem CID76912418
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Namemethyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C=Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C14H20ClN3O3/c1-5-8-18(9-13(20)21-4)12(19)7-6-11-10(2)16-17(3)14(11)15/h6-7H,5,8-9H2,1-4H3
InChIKeyWGTZDWDSRVLBAY-UHFFFAOYSA-N
XLogP1.81
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate?
The IUPAC name of methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate (CID 76912418) is methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate?
The canonical SMILES for methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate is CCCN(CC(=O)OC)C(=O)C=Cc1c(C)nn(C)c1Cl.
What is the InChIKey of methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate?
The InChIKey is WGTZDWDSRVLBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-5-8-18(9-13(20)21-4)12(19)7-6-11-10(2)16-17(3)14(11)15/h6-7H,5,8-9H2,1-4H3.
What are the key properties of methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate?
methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate has a molecular weight of 313.79 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate is sourced from PubChem (CID 76912418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).