2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide

C13H14Cl2N4O — CID 102724521

IUPAC2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2c(Cl)c(C)nn2C)cc1Cl
InChIInChI=1S/C13H14Cl2N4O/c1-7-12(15)11(19(2)18-7)6-20-8-3-4-9(13(16)17)10(14)5-8/h3-5H,6H2,1-2H3,(H3,16,17)
InChIKeyHNCDDCQPXDMWRN-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.90
Rot. Bonds4

About 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide

2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide (PubChem CID 102724521) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide
PubChem CID102724521
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2c(Cl)c(C)nn2C)cc1Cl
InChIInChI=1S/C13H14Cl2N4O/c1-7-12(15)11(19(2)18-7)6-20-8-3-4-9(13(16)17)10(14)5-8/h3-5H,6H2,1-2H3,(H3,16,17)
InChIKeyHNCDDCQPXDMWRN-UHFFFAOYSA-N
XLogP2.90
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide (CID 102724521) is 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2c(Cl)c(C)nn2C)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide?
The InChIKey is HNCDDCQPXDMWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-7-12(15)11(19(2)18-7)6-20-8-3-4-9(13(16)17)10(14)5-8/h3-5H,6H2,1-2H3,(H3,16,17).
What are the key properties of 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide?
2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide has a molecular weight of 313.19 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 102724521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).