3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide

C14H17BrN4O — CID 76949144

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide
SMILESCc1nn(C(CC(N)=NO)c2ccccc2)c(C)c1Br
InChIInChI=1S/C14H17BrN4O/c1-9-14(15)10(2)19(17-9)12(8-13(16)18-20)11-6-4-3-5-7-11/h3-7,12,20H,8H2,1-2H3,(H2,16,18)
InChIKeyHQKVUJQSBLIMCX-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.99
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide (PubChem CID 76949144) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide
PubChem CID76949144
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide
SMILESCc1nn(C(CC(N)=NO)c2ccccc2)c(C)c1Br
InChIInChI=1S/C14H17BrN4O/c1-9-14(15)10(2)19(17-9)12(8-13(16)18-20)11-6-4-3-5-7-11/h3-7,12,20H,8H2,1-2H3,(H2,16,18)
InChIKeyHQKVUJQSBLIMCX-UHFFFAOYSA-N
XLogP2.99
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide (CID 76949144) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide is Cc1nn(C(CC(N)=NO)c2ccccc2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide?
The InChIKey is HQKVUJQSBLIMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9-14(15)10(2)19(17-9)12(8-13(16)18-20)11-6-4-3-5-7-11/h3-7,12,20H,8H2,1-2H3,(H2,16,18).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide has a molecular weight of 337.22 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-phenylpropanimidamide is sourced from PubChem (CID 76949144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).