N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide

C16H17FN4O — CID 154739180

IUPACN-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)Nc1nn(C(C)(C)C)cc1C#N
InChIInChI=1S/C16H17FN4O/c1-10-7-12(17)5-6-13(10)15(22)19-14-11(8-18)9-21(20-14)16(2,3)4/h5-7,9H,1-4H3,(H,19,20,22)
InChIKeyRFJIKZPSJLGKRH-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.21
Rot. Bonds2

About N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide

N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide (PubChem CID 154739180) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide
PubChem CID154739180
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC NameN-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)Nc1nn(C(C)(C)C)cc1C#N
InChIInChI=1S/C16H17FN4O/c1-10-7-12(17)5-6-13(10)15(22)19-14-11(8-18)9-21(20-14)16(2,3)4/h5-7,9H,1-4H3,(H,19,20,22)
InChIKeyRFJIKZPSJLGKRH-UHFFFAOYSA-N
XLogP3.21
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
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N'-(1-tert-butyl-4-cyanopyrazol-3-yl)-N-cyclopropyloxamide
CID 167936946
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-fluoro-2-methylbenzamide
CID 115745600
4-fluoro-2-methyl-N-pyrimidin-2-ylbenzamide
CID 115745693
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
N-(4-carbamoylphenyl)-4-fluoro-2-methylbenzamide
CID 115745097
N-(1-tert-butyl-4-cyanopyrazol-3-yl)ethanesulfonamide
CID 86799058
N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 104593100
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
CID 103857168
4-fluoro-2-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 115745629

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide?
The IUPAC name of N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide (CID 154739180) is N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide is Cc1cc(F)ccc1C(=O)Nc1nn(C(C)(C)C)cc1C#N.
What is the InChIKey of N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide?
The InChIKey is RFJIKZPSJLGKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-10-7-12(17)5-6-13(10)15(22)19-14-11(8-18)9-21(20-14)16(2,3)4/h5-7,9H,1-4H3,(H,19,20,22).
What are the key properties of N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide?
N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide has a molecular weight of 300.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-cyanopyrazol-3-yl)-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 154739180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).