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

C12H13ClN4O — CID 76984366

IUPAC3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(C)n(-c2ccc(C(N)=NO)cc2Cl)n1
InChIInChI=1S/C12H13ClN4O/c1-7-5-8(2)17(15-7)11-4-3-9(6-10(11)13)12(14)16-18/h3-6,18H,1-2H3,(H2,14,16)
InChIKeyMQGYYXYJAWKFDE-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.24
Rot. Bonds2

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

3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 76984366) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID76984366
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(C)n(-c2ccc(C(N)=NO)cc2Cl)n1
InChIInChI=1S/C12H13ClN4O/c1-7-5-8(2)17(15-7)11-4-3-9(6-10(11)13)12(14)16-18/h3-6,18H,1-2H3,(H2,14,16)
InChIKeyMQGYYXYJAWKFDE-UHFFFAOYSA-N
XLogP2.24
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.24
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-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide (CID 76984366) is 3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide is Cc1cc(C)n(-c2ccc(C(N)=NO)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is MQGYYXYJAWKFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-7-5-8(2)17(15-7)11-4-3-9(6-10(11)13)12(14)16-18/h3-6,18H,1-2H3,(H2,14,16).
What are the key properties of 3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide?
3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 264.72 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76984366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).