2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

C21H18FN3O2S2 — CID 93133246

IUPAC2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
SMILESCc1ccsc1[C@@H]1CC(c2cccs2)=NN1C(=O)CNC(=O)c1ccccc1F
InChIInChI=1S/C21H18FN3O2S2/c1-13-8-10-29-20(13)17-11-16(18-7-4-9-28-18)24-25(17)19(26)12-23-21(27)14-5-2-3-6-15(14)22/h2-10,17H,11-12H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyYRWGYYUOCIGIJG-KRWDZBQOSA-N
MW427.53 g/mol
LogP4.36
Rot. Bonds5

About 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (PubChem CID 93133246) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
PubChem CID93133246
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC Name2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
SMILESCc1ccsc1[C@@H]1CC(c2cccs2)=NN1C(=O)CNC(=O)c1ccccc1F
InChIInChI=1S/C21H18FN3O2S2/c1-13-8-10-29-20(13)17-11-16(18-7-4-9-28-18)24-25(17)19(26)12-23-21(27)14-5-2-3-6-15(14)22/h2-10,17H,11-12H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyYRWGYYUOCIGIJG-KRWDZBQOSA-N
XLogP4.36
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 93131614
N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 3325214
N-(2-methoxyethyl)-N-[2-[3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 83287701
N-(2-methoxyethyl)-N-[2-[3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 51067698
furan-2-yl-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 1264807
1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
CID 93133280
2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99660163
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
1-(2-methoxyethyl)-1-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98389630
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93131158
2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93129796
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (CID 93133246) is 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is Cc1ccsc1[C@@H]1CC(c2cccs2)=NN1C(=O)CNC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?
The InChIKey is YRWGYYUOCIGIJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-13-8-10-29-20(13)17-11-16(18-7-4-9-28-18)24-25(17)19(26)12-23-21(27)14-5-2-3-6-15(14)22/h2-10,17H,11-12H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?
2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93133246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).