N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide

C16H15FN4O2S — CID 51193400

IUPACN'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCc1cc(C)n(CC(=O)NNC(=O)c2cc3c(F)cccc3s2)n1
InChIInChI=1S/C16H15FN4O2S/c1-9-6-10(2)21(20-9)8-15(22)18-19-16(23)14-7-11-12(17)4-3-5-13(11)24-14/h3-7H,8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyPDAHAPCDOIRWMF-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.31
Rot. Bonds3

About N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide

N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 51193400) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID51193400
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC NameN'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCc1cc(C)n(CC(=O)NNC(=O)c2cc3c(F)cccc3s2)n1
InChIInChI=1S/C16H15FN4O2S/c1-9-6-10(2)21(20-9)8-15(22)18-19-16(23)14-7-11-12(17)4-3-5-13(11)24-14/h3-7H,8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyPDAHAPCDOIRWMF-UHFFFAOYSA-N
XLogP2.31
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
CID 9416710
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-(2-fluorophenyl)furan-2-carbohydrazide
CID 9428628
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 9088640
2-bromo-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-fluorobenzohydrazide
CID 9425057
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
CID 9425052
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-ethylbenzohydrazide
CID 26614008
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,4-dimethylbenzohydrazide
CID 26614017
N-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 75518631
3,5-dichloro-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
CID 26613962
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-oxo-4-thiophen-2-ylbutanehydrazide
CID 4792264
N-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 18280546
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide (CID 51193400) is N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide is Cc1cc(C)n(CC(=O)NNC(=O)c2cc3c(F)cccc3s2)n1.
What is the InChIKey of N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is PDAHAPCDOIRWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-9-6-10(2)21(20-9)8-15(22)18-19-16(23)14-7-11-12(17)4-3-5-13(11)24-14/h3-7H,8H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide?
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 346.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 51193400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).