2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide

C13H15ClN4O2 — CID 77103786

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide
SMILESCc1nn(C)c(COc2ccccc2C(N)=NO)c1Cl
InChIInChI=1S/C13H15ClN4O2/c1-8-12(14)10(18(2)16-8)7-20-11-6-4-3-5-9(11)13(15)17-19/h3-6,19H,7H2,1-2H3,(H2,15,17)
InChIKeyRESVDYFARDNUFM-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.06
Rot. Bonds4

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

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 77103786) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID77103786
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide
SMILESCc1nn(C)c(COc2ccccc2C(N)=NO)c1Cl
InChIInChI=1S/C13H15ClN4O2/c1-8-12(14)10(18(2)16-8)7-20-11-6-4-3-5-9(11)13(15)17-19/h3-6,19H,7H2,1-2H3,(H2,15,17)
InChIKeyRESVDYFARDNUFM-UHFFFAOYSA-N
XLogP2.06
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide (CID 77103786) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide is Cc1nn(C)c(COc2ccccc2C(N)=NO)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RESVDYFARDNUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-8-12(14)10(18(2)16-8)7-20-11-6-4-3-5-9(11)13(15)17-19/h3-6,19H,7H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 294.74 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77103786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).