2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide

C21H20FN5O3S — CID 26321089

IUPAC2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1)c1ccccc1F
InChIInChI=1S/C21H20FN5O3S/c22-17-5-2-1-4-16(17)20(29)24-15-12-23-27(13-15)14-19(28)25-7-9-26(10-8-25)21(30)18-6-3-11-31-18/h1-6,11-13H,7-10,14H2,(H,24,29)
InChIKeySCGLRSPGUANGAV-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.32
Rot. Bonds5

About 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide

2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide (PubChem CID 26321089) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide
PubChem CID26321089
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1)c1ccccc1F
InChIInChI=1S/C21H20FN5O3S/c22-17-5-2-1-4-16(17)20(29)24-15-12-23-27(13-15)14-19(28)25-7-9-26(10-8-25)21(30)18-6-3-11-31-18/h1-6,11-13H,7-10,14H2,(H,24,29)
InChIKeySCGLRSPGUANGAV-UHFFFAOYSA-N
XLogP2.32
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-N-(pyridin-3-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 2999058
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-(2-thienyl)pyrazole-4-carboxamide
CID 2329736
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-fluoro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191222
(4-Phenylpiperazin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 2312348
N-(2-morpholin-4-ylethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2327183
5-(1-(2-(benzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10246779
5-(1-(2-(3,5-difluorophenylamino)-2-oxoethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 44418178
US9586948, Example 22
CID 117872182
4-((1S,2R)-2-(cyclobutylamino)cyclopropyl)-5-methyl-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 118432730
4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 118432772
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 2970279
N-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245434

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide (CID 26321089) is 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide is O=C(Nc1cnn(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide?
The InChIKey is SCGLRSPGUANGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c22-17-5-2-1-4-16(17)20(29)24-15-12-23-27(13-15)14-19(28)25-7-9-26(10-8-25)21(30)18-6-3-11-31-18/h1-6,11-13H,7-10,14H2,(H,24,29).
What are the key properties of 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide?
2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide has a molecular weight of 441.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 26321089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).