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

C17H17N3O3 — CID 126779795

IUPAC1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C=Cc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C17H17N3O3/c21-16(19-9-8-14(12-19)17(22)23)7-6-13-10-18-20(11-13)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2,(H,22,23)
InChIKeyPOMHLYXFFPFIHD-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.82
Rot. Bonds4

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

1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 126779795) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID126779795
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C=Cc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C17H17N3O3/c21-16(19-9-8-14(12-19)17(22)23)7-6-13-10-18-20(11-13)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2,(H,22,23)
InChIKeyPOMHLYXFFPFIHD-UHFFFAOYSA-N
XLogP1.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.82
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)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126779749
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9089225
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 51279119
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
CID 46479951

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 126779795) is 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C=Cc2cnn(-c3ccccc3)c2)C1.
What is the InChIKey of 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is POMHLYXFFPFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16(19-9-8-14(12-19)17(22)23)7-6-13-10-18-20(11-13)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2,(H,22,23).
What are the key properties of 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 126779795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).