5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide

C9H17N5OS — CID 16751068

IUPAC5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide
SMILESCSc1nn(C(C)(C)C)c(N)c1C(=O)NN
InChIInChI=1S/C9H17N5OS/c1-9(2,3)14-6(10)5(7(15)12-11)8(13-14)16-4/h10-11H2,1-4H3,(H,12,15)
InChIKeyVMTPWYIMZKAUPP-UHFFFAOYSA-N
MW243.34 g/mol
LogP0.55
Rot. Bonds2

About 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide

5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide (PubChem CID 16751068) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide
PubChem CID16751068
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide
SMILESCSc1nn(C(C)(C)C)c(N)c1C(=O)NN
InChIInChI=1S/C9H17N5OS/c1-9(2,3)14-6(10)5(7(15)12-11)8(13-14)16-4/h10-11H2,1-4H3,(H,12,15)
InChIKeyVMTPWYIMZKAUPP-UHFFFAOYSA-N
XLogP0.55
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide?
The IUPAC name of 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide (CID 16751068) is 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide.
What is the SMILES notation for 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide?
The canonical SMILES for 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide is CSc1nn(C(C)(C)C)c(N)c1C(=O)NN.
What is the InChIKey of 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide?
The InChIKey is VMTPWYIMZKAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-9(2,3)14-6(10)5(7(15)12-11)8(13-14)16-4/h10-11H2,1-4H3,(H,12,15).
What are the key properties of 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide?
5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide has a molecular weight of 243.34 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-methylsulfanylpyrazole-4-carbohydrazide is sourced from PubChem (CID 16751068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).