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

C15H21N3O3 — CID 43410279

IUPACmethyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)/C=C/c1c(C)nn(C)c1C
InChIInChI=1S/C15H21N3O3/c1-10-12(11(2)17(3)16-10)7-8-14(19)18-9-5-6-13(18)15(20)21-4/h7-8,13H,5-6,9H2,1-4H3/b8-7+
InChIKeyHDLQVROPLNUADT-BQYQJAHWSA-N
MW291.35 g/mol
LogP1.21
Rot. Bonds3

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

methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 43410279) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID43410279
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)/C=C/c1c(C)nn(C)c1C
InChIInChI=1S/C15H21N3O3/c1-10-12(11(2)17(3)16-10)7-8-14(19)18-9-5-6-13(18)15(20)21-4/h7-8,13H,5-6,9H2,1-4H3/b8-7+
InChIKeyHDLQVROPLNUADT-BQYQJAHWSA-N
XLogP1.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.21
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

(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210
methyl 1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-2-carboxylate
CID 115535701
1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71939418
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 60953999
3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one
CID 76995626
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 79833672
methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 94814678
(E)-1-[2-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 132766631

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate (CID 43410279) is methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)/C=C/c1c(C)nn(C)c1C.
What is the InChIKey of methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is HDLQVROPLNUADT-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-12(11(2)17(3)16-10)7-8-14(19)18-9-5-6-13(18)15(20)21-4/h7-8,13H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate?
methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43410279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).