5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C19H16FN5O2S — CID 134027985

IUPAC5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)C1CC(C(=O)NCc2nc3ccccc3s2)=NN1c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O2S/c20-11-5-7-12(8-6-11)25-15(18(21)26)9-14(24-25)19(27)22-10-17-23-13-3-1-2-4-16(13)28-17/h1-8,15H,9-10H2,(H2,21,26)(H,22,27)
InChIKeyCZFVEOSLVYNBBI-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.17
Rot. Bonds5

About 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 134027985) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID134027985
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC Name5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)C1CC(C(=O)NCc2nc3ccccc3s2)=NN1c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O2S/c20-11-5-7-12(8-6-11)25-15(18(21)26)9-14(24-25)19(27)22-10-17-23-13-3-1-2-4-16(13)28-17/h1-8,15H,9-10H2,(H2,21,26)(H,22,27)
InChIKeyCZFVEOSLVYNBBI-UHFFFAOYSA-N
XLogP2.17
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-5-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55903469
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-fluorobenzamide
CID 18110803
N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 24543320
5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56500355
5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56524247
(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36590160
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
4-(2-amino-2-oxoethoxy)-N-(1,3-benzothiazol-2-ylmethyl)benzamide
CID 24543302
(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94171786
N-(1,3-benzothiazol-2-ylmethyl)-2-(3-fluorophenoxy)acetamide
CID 18110682
N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34464196
ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522266

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 134027985) is 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)C1CC(C(=O)NCc2nc3ccccc3s2)=NN1c1ccc(F)cc1.
What is the InChIKey of 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is CZFVEOSLVYNBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c20-11-5-7-12(8-6-11)25-15(18(21)26)9-14(24-25)19(27)22-10-17-23-13-3-1-2-4-16(13)28-17/h1-8,15H,9-10H2,(H2,21,26)(H,22,27).
What are the key properties of 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 397.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 134027985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).