5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide

C7H8N4O — CID 162380688

IUPAC5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESC#Cc1[nH]nc(NC)c1C(N)=O
InChIInChI=1S/C7H8N4O/c1-3-4-5(6(8)12)7(9-2)11-10-4/h1H,2H3,(H2,8,12)(H2,9,10,11)
InChIKeyWURZTXJMMHCVGW-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.47
Rot. Bonds2

About 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide

5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide (PubChem CID 162380688) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
PubChem CID162380688
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESC#Cc1[nH]nc(NC)c1C(N)=O
InChIInChI=1S/C7H8N4O/c1-3-4-5(6(8)12)7(9-2)11-10-4/h1H,2H3,(H2,8,12)(H2,9,10,11)
InChIKeyWURZTXJMMHCVGW-UHFFFAOYSA-N
XLogP-0.47
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide (CID 162380688) is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide is C#Cc1[nH]nc(NC)c1C(N)=O.
What is the InChIKey of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is WURZTXJMMHCVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-3-4-5(6(8)12)7(9-2)11-10-4/h1H,2H3,(H2,8,12)(H2,9,10,11).
What are the key properties of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 164.17 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 162380688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).