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

C7H10Cl2N4O — CID 175915186

IUPAC5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.Cl.Cl
InChIInChI=1S/C7H8N4O.2ClH/c1-3-4-5(6(8)12)7(9-2)11-10-4;;/h1H,2H3,(H2,8,12)(H2,9,10,11);2*1H
InChIKeyUDFHYENUNVUMHN-UHFFFAOYSA-N
MW237.09 g/mol
LogP0.38
Rot. Bonds2

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

5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride (PubChem CID 175915186) has the molecular formula C7H10Cl2N4O and a molecular weight of 237.09 g/mol. Its IUPAC name is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride
PubChem CID175915186
Molecular FormulaC7H10Cl2N4O
Molecular Weight237.09 g/mol
Exact Mass236.02
IUPAC Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.Cl.Cl
InChIInChI=1S/C7H8N4O.2ClH/c1-3-4-5(6(8)12)7(9-2)11-10-4;;/h1H,2H3,(H2,8,12)(H2,9,10,11);2*1H
InChIKeyUDFHYENUNVUMHN-UHFFFAOYSA-N
XLogP0.38
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 50.38
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-(3-aminoprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136354730
3-(3-Aminoprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one;ethane
CID 144447081
ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
CID 162380687
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
5-Amino-3-ethynyl-1-methylpyrazole-4-carboxamide
CID 168927777
3-Prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 175357893
3-amino-N-ethyl-5-methyl-1H-pyrazole-4-carboxamide
CID 43159402

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride (CID 175915186) is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride is C#Cc1[nH]nc(NC)c1C(N)=O.Cl.Cl.
What is the InChIKey of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride?
The InChIKey is UDFHYENUNVUMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O.2ClH/c1-3-4-5(6(8)12)7(9-2)11-10-4;;/h1H,2H3,(H2,8,12)(H2,9,10,11);2*1H.
What are the key properties of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride?
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 237.09 g/mol, XLogP of 0.38, 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;dihydrochloride is sourced from PubChem (CID 175915186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).