2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C21H25N5O3 — CID 51279119

IUPAC2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H25N5O3/c1-16(2)23-20(28)21(29)25-12-10-24(11-13-25)19(27)9-8-17-14-22-26(15-17)18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3,(H,23,28)/b9-8+
InChIKeyDGXQNIOJRAQCSK-CMDGGOBGSA-N
MW395.46 g/mol
LogP1.08
Rot. Bonds4

About 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 51279119) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID51279119
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H25N5O3/c1-16(2)23-20(28)21(29)25-12-10-24(11-13-25)19(27)9-8-17-14-22-26(15-17)18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3,(H,23,28)/b9-8+
InChIKeyDGXQNIOJRAQCSK-CMDGGOBGSA-N
XLogP1.08
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934
2-oxo-N-propan-2-yl-2-[4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 60541252
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9089225
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
CID 46479951
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 94135480
N-(4-fluorophenyl)-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 27164737
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 51279119) is 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C(=O)N1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is DGXQNIOJRAQCSK-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-16(2)23-20(28)21(29)25-12-10-24(11-13-25)19(27)9-8-17-14-22-26(15-17)18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3,(H,23,28)/b9-8+.
What are the key properties of 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 395.46 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 51279119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).