1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide

C22H23F3N4O2 — CID 2812565

IUPAC1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NNc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C22H23F3N4O2/c1-21(2,3)19-13-18(29(28-19)14-15-7-5-4-6-8-15)20(30)27-26-16-9-11-17(12-10-16)31-22(23,24)25/h4-13,26H,14H2,1-3H3,(H,27,30)
InChIKeyCZGNZQDWNZLUKG-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.88
Rot. Bonds6

About 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide

1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide (PubChem CID 2812565) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide
PubChem CID2812565
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NNc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C22H23F3N4O2/c1-21(2,3)19-13-18(29(28-19)14-15-7-5-4-6-8-15)20(30)27-26-16-9-11-17(12-10-16)31-22(23,24)25/h4-13,26H,14H2,1-3H3,(H,27,30)
InChIKeyCZGNZQDWNZLUKG-UHFFFAOYSA-N
XLogP4.88
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.88
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide?
The IUPAC name of 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide (CID 2812565) is 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide is CC(C)(C)c1cc(C(=O)NNc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide?
The InChIKey is CZGNZQDWNZLUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-21(2,3)19-13-18(29(28-19)14-15-7-5-4-6-8-15)20(30)27-26-16-9-11-17(12-10-16)31-22(23,24)25/h4-13,26H,14H2,1-3H3,(H,27,30).
What are the key properties of 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide?
1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide has a molecular weight of 432.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-5-carbohydrazide is sourced from PubChem (CID 2812565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).