4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide

C8H10N4O — CID 114414627

IUPAC4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide
SMILESC#CC(C)NC(=O)c1[nH]ncc1N
InChIInChI=1S/C8H10N4O/c1-3-5(2)11-8(13)7-6(9)4-10-12-7/h1,4-5H,9H2,2H3,(H,10,12)(H,11,13)
InChIKeyQGXGJOATADNONS-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.26
Rot. Bonds2

About 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide

4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 114414627) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide
PubChem CID114414627
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide
SMILESC#CC(C)NC(=O)c1[nH]ncc1N
InChIInChI=1S/C8H10N4O/c1-3-5(2)11-8(13)7-6(9)4-10-12-7/h1,4-5H,9H2,2H3,(H,10,12)(H,11,13)
InChIKeyQGXGJOATADNONS-UHFFFAOYSA-N
XLogP-0.26
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.26
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 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide (CID 114414627) is 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide is C#CC(C)NC(=O)c1[nH]ncc1N.
What is the InChIKey of 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is QGXGJOATADNONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-3-5(2)11-8(13)7-6(9)4-10-12-7/h1,4-5H,9H2,2H3,(H,10,12)(H,11,13).
What are the key properties of 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide?
4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 178.19 g/mol, XLogP of -0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-but-3-yn-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 114414627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).