2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide

C12H12BrClN4O — CID 76944784

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
SMILESCc1nn(-c2ccc(Cl)cc2C(N)=NO)c(C)c1Br
InChIInChI=1S/C12H12BrClN4O/c1-6-11(13)7(2)18(16-6)10-4-3-8(14)5-9(10)12(15)17-19/h3-5,19H,1-2H3,(H2,15,17)
InChIKeyMCMPOUIWUUWKBY-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.00
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide (PubChem CID 76944784) has the molecular formula C12H12BrClN4O and a molecular weight of 343.61 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
PubChem CID76944784
Molecular FormulaC12H12BrClN4O
Molecular Weight343.61 g/mol
Exact Mass341.99
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
SMILESCc1nn(-c2ccc(Cl)cc2C(N)=NO)c(C)c1Br
InChIInChI=1S/C12H12BrClN4O/c1-6-11(13)7(2)18(16-6)10-4-3-8(14)5-9(10)12(15)17-19/h3-5,19H,1-2H3,(H2,15,17)
InChIKeyMCMPOUIWUUWKBY-UHFFFAOYSA-N
XLogP3.00
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.00
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 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide (CID 76944784) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide is Cc1nn(-c2ccc(Cl)cc2C(N)=NO)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide?
The InChIKey is MCMPOUIWUUWKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4O/c1-6-11(13)7(2)18(16-6)10-4-3-8(14)5-9(10)12(15)17-19/h3-5,19H,1-2H3,(H2,15,17).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide has a molecular weight of 343.61 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76944784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).