7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide

C16H16FN3O2 — CID 24655002

IUPAC7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1oc2c(F)cccc2c1C
InChIInChI=1S/C16H16FN3O2/c1-8-11-6-5-7-12(17)15(11)22-14(8)16(21)18-13-9(2)19-20(4)10(13)3/h5-7H,1-4H3,(H,18,21)
InChIKeyPKSSNGGWMRXTEU-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.48
Rot. Bonds2

About 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide

7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide (PubChem CID 24655002) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide
PubChem CID24655002
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1oc2c(F)cccc2c1C
InChIInChI=1S/C16H16FN3O2/c1-8-11-6-5-7-12(17)15(11)22-14(8)16(21)18-13-9(2)19-20(4)10(13)3/h5-7H,1-4H3,(H,18,21)
InChIKeyPKSSNGGWMRXTEU-UHFFFAOYSA-N
XLogP3.48
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 17459181
7-fluoro-N-(2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 46665379
N-tert-butyl-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344598
7-fluoro-3-methyl-N-(4-methylpiperazin-1-yl)-1-benzofuran-2-carboxamide
CID 9075061
N-(4-ethyl-1H-pyrazol-5-yl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 115692460
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 8531492
N-(3-chloro-2,6-diethylphenyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344914
N-(2-ethylbutyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 115612802
7-fluoro-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1-benzofuran-2-carboxamide
CID 39696095
N-[2-[(2S)-butan-2-yl]phenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344832
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8848939
3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 9087227

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide (CID 24655002) is 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide is Cc1nn(C)c(C)c1NC(=O)c1oc2c(F)cccc2c1C.
What is the InChIKey of 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The InChIKey is PKSSNGGWMRXTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-8-11-6-5-7-12(17)15(11)22-14(8)16(21)18-13-9(2)19-20(4)10(13)3/h5-7H,1-4H3,(H,18,21).
What are the key properties of 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 24655002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).