5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide

C7H8N4O — CID 168927777

IUPAC5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide
SMILESC#Cc1nn(C)c(N)c1C(N)=O
InChIInChI=1S/C7H8N4O/c1-3-4-5(7(9)12)6(8)11(2)10-4/h1H,8H2,2H3,(H2,9,12)
InChIKeyYCCIRMUPDMDXOC-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.92
Rot. Bonds1

About 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide

5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide (PubChem CID 168927777) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide
PubChem CID168927777
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide
SMILESC#Cc1nn(C)c(N)c1C(N)=O
InChIInChI=1S/C7H8N4O/c1-3-4-5(7(9)12)6(8)11(2)10-4/h1H,8H2,2H3,(H2,9,12)
InChIKeyYCCIRMUPDMDXOC-UHFFFAOYSA-N
XLogP-0.92
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide (CID 168927777) is 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide is C#Cc1nn(C)c(N)c1C(N)=O.
What is the InChIKey of 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide?
The InChIKey is YCCIRMUPDMDXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-3-4-5(7(9)12)6(8)11(2)10-4/h1H,8H2,2H3,(H2,9,12).
What are the key properties of 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide?
5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide has a molecular weight of 164.17 g/mol, XLogP of -0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-ethynyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 168927777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).