4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

C15H21N3O3 — CID 76951678

IUPAC4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1C=CC(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C15H21N3O3/c1-9-7-18(8-13(9)15(20)21)14(19)6-5-12-10(2)16-17(4)11(12)3/h5-6,9,13H,7-8H2,1-4H3,(H,20,21)
InChIKeyLBTXNHOODWEBKH-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.23
Rot. Bonds3

About 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 76951678) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID76951678
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1C=CC(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C15H21N3O3/c1-9-7-18(8-13(9)15(20)21)14(19)6-5-12-10(2)16-17(4)11(12)3/h5-6,9,13H,7-8H2,1-4H3,(H,20,21)
InChIKeyLBTXNHOODWEBKH-UHFFFAOYSA-N
XLogP1.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 77104749
1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 77109519
cis-(1R,3S)-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 106319981
3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one
CID 76995626
(3S,4S)-4-methyl-1-(3,5,6-trimethylpyrazine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112118
(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900590
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410279
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941770

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 76951678) is 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is Cc1nn(C)c(C)c1C=CC(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LBTXNHOODWEBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-7-18(8-13(9)15(20)21)14(19)6-5-12-10(2)16-17(4)11(12)3/h5-6,9,13H,7-8H2,1-4H3,(H,20,21).
What are the key properties of 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76951678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).