N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide

C11H15N3O — CID 114389977

IUPACN-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
SMILESC#CC(C)NC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C11H15N3O/c1-6-7(2)12-11(15)10-8(3)13-14(5)9(10)4/h1,7H,2-5H3,(H,12,15)
InChIKeyGJQBHXXEHCVFKE-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.79
Rot. Bonds2

About N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide

N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 114389977) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID114389977
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC NameN-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
SMILESC#CC(C)NC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C11H15N3O/c1-6-7(2)12-11(15)10-8(3)13-14(5)9(10)4/h1,7H,2-5H3,(H,12,15)
InChIKeyGJQBHXXEHCVFKE-UHFFFAOYSA-N
XLogP0.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114305784
N-(1-aminobutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63754459
2-methyl-6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]heptanoic acid
CID 65285303
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 103798865
1,3,5-trimethyl-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 19281660
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 98288782
1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide
CID 97065090
1,3,5-trimethyl-N-(4-oxo-4-thiophen-2-ylbutan-2-yl)pyrazole-4-carboxamide
CID 84589932
N-(1-amino-4,4-dimethylpentan-3-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106357153
N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide (CID 114389977) is N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide is C#CC(C)NC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is GJQBHXXEHCVFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-6-7(2)12-11(15)10-8(3)13-14(5)9(10)4/h1,7H,2-5H3,(H,12,15).
What are the key properties of N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide?
N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 205.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114389977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).