3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane

C11H18N4O — CID 162381539

IUPAC3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane
SMILESC#Cc1nn(C)c(NC)c1C(N)=O.CCC
InChIInChI=1S/C8H10N4O.C3H8/c1-4-5-6(7(9)13)8(10-2)12(3)11-5;1-3-2/h1,10H,2-3H3,(H2,9,13);3H2,1-2H3
InChIKeyZYRSROYTHWLDLX-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.96
Rot. Bonds2

About 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane

3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane (PubChem CID 162381539) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane.

Molecular Properties

Compound Name3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane
PubChem CID162381539
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane
SMILESC#Cc1nn(C)c(NC)c1C(N)=O.CCC
InChIInChI=1S/C8H10N4O.C3H8/c1-4-5-6(7(9)13)8(10-2)12(3)11-5;1-3-2/h1,10H,2-3H3,(H2,9,13);3H2,1-2H3
InChIKeyZYRSROYTHWLDLX-UHFFFAOYSA-N
XLogP0.96
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380826
1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 164780170
5-Amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 177781491
3-(fluoromethyl)-1,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 178026719
5-[(3-Amino-2,2-difluoropropyl)amino]-1,3-dimethylpyrazole-4-carboxamide
CID 113577808
5-amino-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 10654442
5-amino-1-cyclopentyl-3-methyl-1H-pyrazole-4-carboxamide
CID 15428980
5-Amino-3-methyl-1-pentan-3-ylpyrazole-4-carboxamide
CID 18629230
1-cyclohexyl-3-methyl-5-amino-1H-pyrazole-4-carboxamide
CID 19432808
5-Amino-3-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 20662568
1-[1,3-Dimethyl-5-(methylamino)pyrazol-4-yl]ethanone
CID 20703770
5-Amino-3-methyl-1-nonylpyrazole-4-carboxamide
CID 21266056

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane?
The IUPAC name of 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane (CID 162381539) is 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane.
What is the SMILES notation for 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane?
The canonical SMILES for 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane is C#Cc1nn(C)c(NC)c1C(N)=O.CCC.
What is the InChIKey of 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane?
The InChIKey is ZYRSROYTHWLDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O.C3H8/c1-4-5-6(7(9)13)8(10-2)12(3)11-5;1-3-2/h1,10H,2-3H3,(H2,9,13);3H2,1-2H3.
What are the key properties of 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane?
3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane has a molecular weight of 222.29 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methyl-5-(methylamino)pyrazole-4-carboxamide;propane is sourced from PubChem (CID 162381539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).