N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide

C26H31F3N6O2 — CID 45111120

IUPACN-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2NNC(=O)c2ccncc2)cc(C(C)(C)C)n1C
InChIInChI=1S/C26H31F3N6O2/c1-6-7-14-35-22(16-21(34(35)5)25(2,3)4)31-24(37)19-15-18(26(27,28)29)8-9-20(19)32-33-23(36)17-10-12-30-13-11-17/h8-13,15-16,32H,6-7,14H2,1-5H3,(H,33,36)/b31-22-
InChIKeyKLWISKKFHVSWFI-VAMRJTSQSA-N
MW516.57 g/mol
LogP4.84
Rot. Bonds7

About N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide (PubChem CID 45111120) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
PubChem CID45111120
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC NameN-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2NNC(=O)c2ccncc2)cc(C(C)(C)C)n1C
InChIInChI=1S/C26H31F3N6O2/c1-6-7-14-35-22(16-21(34(35)5)25(2,3)4)31-24(37)19-15-18(26(27,28)29)8-9-20(19)32-33-23(36)17-10-12-30-13-11-17/h8-13,15-16,32H,6-7,14H2,1-5H3,(H,33,36)/b31-22-
InChIKeyKLWISKKFHVSWFI-VAMRJTSQSA-N
XLogP4.84
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide (CID 45111120) is N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide is CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2NNC(=O)c2ccncc2)cc(C(C)(C)C)n1C.
What is the InChIKey of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KLWISKKFHVSWFI-VAMRJTSQSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-6-7-14-35-22(16-21(34(35)5)25(2,3)4)31-24(37)19-15-18(26(27,28)29)8-9-20(19)32-33-23(36)17-10-12-30-13-11-17/h8-13,15-16,32H,6-7,14H2,1-5H3,(H,33,36)/b31-22-.
What are the key properties of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 516.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 45111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).