N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide

C8H11N7O — CID 76952015

IUPACN'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(-n2cncn2)c1C(N)=NO
InChIInChI=1S/C8H11N7O/c1-5-6(7(9)13-16)8(14(2)12-5)15-4-10-3-11-15/h3-4,16H,1-2H3,(H2,9,13)
InChIKeyMFAKTVOKNMWMLK-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.60
Rot. Bonds2

About N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide

N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide (PubChem CID 76952015) has the molecular formula C8H11N7O and a molecular weight of 221.22 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide
PubChem CID76952015
Molecular FormulaC8H11N7O
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC NameN'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(-n2cncn2)c1C(N)=NO
InChIInChI=1S/C8H11N7O/c1-5-6(7(9)13-16)8(14(2)12-5)15-4-10-3-11-15/h3-4,16H,1-2H3,(H2,9,13)
InChIKeyMFAKTVOKNMWMLK-UHFFFAOYSA-N
XLogP-0.60
TPSA107.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide (CID 76952015) is N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide is Cc1nn(C)c(-n2cncn2)c1C(N)=NO.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide?
The InChIKey is MFAKTVOKNMWMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O/c1-5-6(7(9)13-16)8(14(2)12-5)15-4-10-3-11-15/h3-4,16H,1-2H3,(H2,9,13).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide has a molecular weight of 221.22 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboximidamide is sourced from PubChem (CID 76952015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).