5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride

C12H17ClN4O — CID 137131920

IUPAC5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CC(C)(C)C(c2ccccc2O)=N1
InChIInChI=1S/C12H16N4O.ClH/c1-12(2)7-16(11(13)14)15-10(12)8-5-3-4-6-9(8)17;/h3-6,17H,7H2,1-2H3,(H3,13,14);1H
InChIKeyRMJIVAQSCWMIKH-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.75
Rot. Bonds1

About 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride

5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride (PubChem CID 137131920) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride
PubChem CID137131920
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CC(C)(C)C(c2ccccc2O)=N1
InChIInChI=1S/C12H16N4O.ClH/c1-12(2)7-16(11(13)14)15-10(12)8-5-3-4-6-9(8)17;/h3-6,17H,7H2,1-2H3,(H3,13,14);1H
InChIKeyRMJIVAQSCWMIKH-UHFFFAOYSA-N
XLogP1.75
TPSA85.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride?
The IUPAC name of 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride (CID 137131920) is 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride.
What is the SMILES notation for 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride?
The canonical SMILES for 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CC(C)(C)C(c2ccccc2O)=N1.
What is the InChIKey of 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride?
The InChIKey is RMJIVAQSCWMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.ClH/c1-12(2)7-16(11(13)14)15-10(12)8-5-3-4-6-9(8)17;/h3-6,17H,7H2,1-2H3,(H3,13,14);1H.
What are the key properties of 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride?
5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride has a molecular weight of 268.75 g/mol, XLogP of 1.75, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-4,4-dimethyl-3H-pyrazole-2-carboximidamide;hydrochloride is sourced from PubChem (CID 137131920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).