1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide

C22H22ClF3N4O — CID 2812507

IUPAC1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C22H22ClF3N4O/c1-21(2,3)19-12-18(30(29-19)13-14-7-5-4-6-8-14)20(31)28-27-17-11-15(22(24,25)26)9-10-16(17)23/h4-12,27H,13H2,1-3H3,(H,28,31)
InChIKeyCCQWAEUWUYUTKI-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.66
Rot. Bonds5

About 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide

1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide (PubChem CID 2812507) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide
PubChem CID2812507
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C22H22ClF3N4O/c1-21(2,3)19-12-18(30(29-19)13-14-7-5-4-6-8-14)20(31)28-27-17-11-15(22(24,25)26)9-10-16(17)23/h4-12,27H,13H2,1-3H3,(H,28,31)
InChIKeyCCQWAEUWUYUTKI-UHFFFAOYSA-N
XLogP5.66
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide?
The IUPAC name of 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide (CID 2812507) is 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide is CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide?
The InChIKey is CCQWAEUWUYUTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-21(2,3)19-12-18(30(29-19)13-14-7-5-4-6-8-14)20(31)28-27-17-11-15(22(24,25)26)9-10-16(17)23/h4-12,27H,13H2,1-3H3,(H,28,31).
What are the key properties of 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide?
1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide has a molecular weight of 450.89 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole-5-carbohydrazide is sourced from PubChem (CID 2812507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).