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

C9H14N4O — CID 162380687

IUPACethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.CC
InChIInChI=1S/C7H8N4O.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);1-2H3
InChIKeyJIUPRKKPVYNNDV-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.56
Rot. Bonds2

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

ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide (PubChem CID 162380687) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Nameethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
PubChem CID162380687
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Nameethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.CC
InChIInChI=1S/C7H8N4O.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);1-2H3
InChIKeyJIUPRKKPVYNNDV-UHFFFAOYSA-N
XLogP0.56
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N,3-dimethyl-1H-pyrazole-4-carboxamide
CID 43159399
6-Amino-3-prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136354727
6-Amino-3-(3-aminoprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136354730
3-(3-Aminobut-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136462336
3-(4-Aminobut-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136462337
3-(3-Ethylhex-1-ynyl)-1-methyl-5-(methylamino)pyrazole-4-carboxamide
CID 142303969
3-(3-Aminoprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one;ethane
CID 144447081
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
CID 162380688
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;pyrrolidine
CID 162381055
ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162381328
3-Ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane
CID 162381539
3-amino-5-ethynyl-1H-pyrazole-4-carboxamide
CID 168927539

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide (CID 162380687) is ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide is C#Cc1[nH]nc(NC)c1C(N)=O.CC.
What is the InChIKey of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is JIUPRKKPVYNNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);1-2H3.
What are the key properties of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 194.24 g/mol, XLogP of 0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 162380687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).