3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride

C9H14ClN3O — CID 88789762

IUPAC3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride
SMILES[H]/N=C(\Cl)C(C)(C)C(O)Cn1cccn1
InChIInChI=1S/C9H14ClN3O/c1-9(2,8(10)11)7(14)6-13-5-3-4-12-13/h3-5,7,11,14H,6H2,1-2H3/b11-8-
InChIKeyQBPAKXREAFOLAX-FLIBITNWSA-N
MW215.68 g/mol
LogP1.49
Rot. Bonds4

About 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride

3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride (PubChem CID 88789762) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride
PubChem CID88789762
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride
SMILES[H]/N=C(\Cl)C(C)(C)C(O)Cn1cccn1
InChIInChI=1S/C9H14ClN3O/c1-9(2,8(10)11)7(14)6-13-5-3-4-12-13/h3-5,7,11,14H,6H2,1-2H3/b11-8-
InChIKeyQBPAKXREAFOLAX-FLIBITNWSA-N
XLogP1.49
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride (CID 88789762) is 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride is [H]/N=C(\Cl)C(C)(C)C(O)Cn1cccn1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride?
The InChIKey is QBPAKXREAFOLAX-FLIBITNWSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-9(2,8(10)11)7(14)6-13-5-3-4-12-13/h3-5,7,11,14H,6H2,1-2H3/b11-8-.
What are the key properties of 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride?
3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride has a molecular weight of 215.68 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-pyrazol-1-ylbutanimidoyl chloride is sourced from PubChem (CID 88789762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).