(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C12H15N3O3 — CID 78922281

IUPAC(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCn1cc(C=CC(=O)N2CCC[C@@H]2C(=O)O)cn1
InChIInChI=1S/C12H15N3O3/c1-14-8-9(7-13-14)4-5-11(16)15-6-2-3-10(15)12(17)18/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyBAIJIMDEDZIONO-SNVBAGLBSA-N
MW249.27 g/mol
LogP0.51
Rot. Bonds3

About (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78922281) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID78922281
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCn1cc(C=CC(=O)N2CCC[C@@H]2C(=O)O)cn1
InChIInChI=1S/C12H15N3O3/c1-14-8-9(7-13-14)4-5-11(16)15-6-2-3-10(15)12(17)18/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyBAIJIMDEDZIONO-SNVBAGLBSA-N
XLogP0.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.51
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

3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359473
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010254
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199274
(E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 29150250
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 78922281) is (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is Cn1cc(C=CC(=O)N2CCC[C@@H]2C(=O)O)cn1.
What is the InChIKey of (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BAIJIMDEDZIONO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-8-9(7-13-14)4-5-11(16)15-6-2-3-10(15)12(17)18/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78922281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).