N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide

C17H28N4O2 — CID 126839779

IUPACN-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
SMILESCCOCn1nc(C)c(CC(C)C(=O)NC(CC)CC#N)c1C
InChIInChI=1S/C17H28N4O2/c1-6-15(8-9-18)19-17(22)12(3)10-16-13(4)20-21(14(16)5)11-23-7-2/h12,15H,6-8,10-11H2,1-5H3,(H,19,22)
InChIKeyOMDXFDULVJYWIJ-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.48
Rot. Bonds9

About N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide

N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide (PubChem CID 126839779) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
PubChem CID126839779
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
SMILESCCOCn1nc(C)c(CC(C)C(=O)NC(CC)CC#N)c1C
InChIInChI=1S/C17H28N4O2/c1-6-15(8-9-18)19-17(22)12(3)10-16-13(4)20-21(14(16)5)11-23-7-2/h12,15H,6-8,10-11H2,1-5H3,(H,19,22)
InChIKeyOMDXFDULVJYWIJ-UHFFFAOYSA-N
XLogP2.48
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N,N-dimethylpropanamide
CID 45807788
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-cyclopropyl-N-propan-2-ylpropanamide
CID 53512119
4-[[3-(1,3,5-Trimethylpyrazol-4-yl)propanoylamino]methyl]oxane-4-carboxamide
CID 56808467
(1S*,3R*)-3-amino-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopentanecarboxamide
CID 56897650
N,N-dimethyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4-azepanamine
CID 56906568
8-[3-(1,3,5-Trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one
CID 110201632
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N,N-dimethylpropanamide;hydrochloride
CID 45807787
N-(2-oxo-3-piperidinyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 47478485
N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 49670390
N-(1-cyclopropyl-3-hydroxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71847165
(3S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-3-carboxamide
CID 97065153
(2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methyl-N-(1-methylcyclohexyl)propanamide
CID 164638260

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide (CID 126839779) is N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide is CCOCn1nc(C)c(CC(C)C(=O)NC(CC)CC#N)c1C.
What is the InChIKey of N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The InChIKey is OMDXFDULVJYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-6-15(8-9-18)19-17(22)12(3)10-16-13(4)20-21(14(16)5)11-23-7-2/h12,15H,6-8,10-11H2,1-5H3,(H,19,22).
What are the key properties of N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide has a molecular weight of 320.44 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 126839779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).