methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate

C15H23N3O3 — CID 76912431

IUPACmethyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C=Cc1c(C)nn(C)c1C
InChIInChI=1S/C15H23N3O3/c1-6-9-18(10-15(20)21-5)14(19)8-7-13-11(2)16-17(4)12(13)3/h7-8H,6,9-10H2,1-5H3
InChIKeyCSRAIVXYQUJQAF-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.46
Rot. Bonds6

About methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate

methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate (PubChem CID 76912431) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate
PubChem CID76912431
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C=Cc1c(C)nn(C)c1C
InChIInChI=1S/C15H23N3O3/c1-6-9-18(10-15(20)21-5)14(19)8-7-13-11(2)16-17(4)12(13)3/h7-8H,6,9-10H2,1-5H3
InChIKeyCSRAIVXYQUJQAF-UHFFFAOYSA-N
XLogP1.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.46
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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Related Compounds

methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
CID 76912418
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid
CID 61008772
(E)-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 115776283
methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
CID 76912417
N-phenyl-2-[propyl-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanamide
CID 47090603
(E)-N-cyclobutyl-N-(2-hydroxyethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 102684462
methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
CID 76912413
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate
CID 54941749
3-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61009048
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 39972137
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193

Frequently Asked Questions

What is the IUPAC name of methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate (CID 76912431) is methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate is CCCN(CC(=O)OC)C(=O)C=Cc1c(C)nn(C)c1C.
What is the InChIKey of methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate?
The InChIKey is CSRAIVXYQUJQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-6-9-18(10-15(20)21-5)14(19)8-7-13-11(2)16-17(4)12(13)3/h7-8H,6,9-10H2,1-5H3.
What are the key properties of methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate?
methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate has a molecular weight of 293.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 76912431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).