N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide

C12H7F3N4O2 — CID 104593100

IUPACN-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCn1cc(C#N)c(NC(=O)c2cc(F)c(F)c(O)c2F)n1
InChIInChI=1S/C12H7F3N4O2/c1-19-4-5(3-16)11(18-19)17-12(21)6-2-7(13)9(15)10(20)8(6)14/h2,4,20H,1H3,(H,17,18,21)
InChIKeyYPVCSMMNNMBNNF-UHFFFAOYSA-N
MW296.21 g/mol
LogP1.67
Rot. Bonds2

About N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide

N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 104593100) has the molecular formula C12H7F3N4O2 and a molecular weight of 296.21 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID104593100
Molecular FormulaC12H7F3N4O2
Molecular Weight296.21 g/mol
Exact Mass296.05
IUPAC NameN-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCn1cc(C#N)c(NC(=O)c2cc(F)c(F)c(O)c2F)n1
InChIInChI=1S/C12H7F3N4O2/c1-19-4-5(3-16)11(18-19)17-12(21)6-2-7(13)9(15)10(20)8(6)14/h2,4,20H,1H3,(H,17,18,21)
InChIKeyYPVCSMMNNMBNNF-UHFFFAOYSA-N
XLogP1.67
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696248
3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696256
4-bromo-2-chloro-N-(4-cyano-1-methylpyrazol-3-yl)benzamide
CID 104593077
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
N-(4-cyano-1-methylpyrazol-3-yl)naphthalene-1-carboxamide
CID 104593170
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
CID 115672412
N-(4-cyano-1-methylpyrazol-3-yl)-5-methylpyridine-3-carboxamide
CID 104593096
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
CID 103857168
N-(4-cyano-1-methylpyrazol-3-yl)-4-ethylbenzamide
CID 115672371
N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 104593061
5-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-4-methylthiophene-2-carboxamide
CID 112697621
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 104593100) is N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide is Cn1cc(C#N)c(NC(=O)c2cc(F)c(F)c(O)c2F)n1.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is YPVCSMMNNMBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O2/c1-19-4-5(3-16)11(18-19)17-12(21)6-2-7(13)9(15)10(20)8(6)14/h2,4,20H,1H3,(H,17,18,21).
What are the key properties of N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 296.21 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 104593100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).