N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide

C27H24N4O2S — CID 18590650

IUPACN-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C27H24N4O2S/c32-26(20-10-3-1-4-11-20)28-23(27(33)30-15-7-8-16-30)18-21-19-31(22-12-5-2-6-13-22)29-25(21)24-14-9-17-34-24/h1-6,9-14,17-19H,7-8,15-16H2,(H,28,32)/b23-18-
InChIKeyDDXFAAZOSUDJKK-NKFKGCMQSA-N
MW468.58 g/mol
LogP4.99
Rot. Bonds6

About N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 18590650) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID18590650
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC NameN-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C27H24N4O2S/c32-26(20-10-3-1-4-11-20)28-23(27(33)30-15-7-8-16-30)18-21-19-31(22-12-5-2-6-13-22)29-25(21)24-14-9-17-34-24/h1-6,9-14,17-19H,7-8,15-16H2,(H,28,32)/b23-18-
InChIKeyDDXFAAZOSUDJKK-NKFKGCMQSA-N
XLogP4.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 71721946
CID 71721946
CID 2999058
CID 2999058
CID 2329736
CID 2329736
CID 3191222
CID 3191222
CID 2529430
CID 2529430
CID 2814851
CID 2814851
CID 7308643
CID 7308643
CID 2140148
CID 2140148
CID 2308236
CID 2308236
CID 2312348
CID 2312348
CID 2327183
CID 2327183
CID 2336084
CID 2336084

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide (CID 18590650) is N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide is O=C(N/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is DDXFAAZOSUDJKK-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H24N4O2S/c32-26(20-10-3-1-4-11-20)28-23(27(33)30-15-7-8-16-30)18-21-19-31(22-12-5-2-6-13-22)29-25(21)24-14-9-17-34-24/h1-6,9-14,17-19H,7-8,15-16H2,(H,28,32)/b23-18-.
What are the key properties of N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 468.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 18590650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).