3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide

C15H19FN4O — CID 2773449

IUPAC3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN4O/c1-15(2,3)13-8-12(14(21)18-17)20(19-13)9-10-4-6-11(16)7-5-10/h4-8H,9,17H2,1-3H3,(H,18,21)
InChIKeyOMYGSOKHINHYPX-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.97
Rot. Bonds3

About 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide

3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide (PubChem CID 2773449) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
PubChem CID2773449
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN4O/c1-15(2,3)13-8-12(14(21)18-17)20(19-13)9-10-4-6-11(16)7-5-10/h4-8H,9,17H2,1-3H3,(H,18,21)
InChIKeyOMYGSOKHINHYPX-UHFFFAOYSA-N
XLogP1.97
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide?
The IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide (CID 2773449) is 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide.
What is the SMILES notation for 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide?
The canonical SMILES for 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide is CC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide?
The InChIKey is OMYGSOKHINHYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-15(2,3)13-8-12(14(21)18-17)20(19-13)9-10-4-6-11(16)7-5-10/h4-8H,9,17H2,1-3H3,(H,18,21).
What are the key properties of 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide?
3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide has a molecular weight of 290.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide is sourced from PubChem (CID 2773449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).