3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide

C12H17ClN4O — CID 55038458

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCc1nn(CCC(=O)N(C)CCC#N)c(C)c1Cl
InChIInChI=1S/C12H17ClN4O/c1-9-12(13)10(2)17(15-9)8-5-11(18)16(3)7-4-6-14/h4-5,7-8H2,1-3H3
InChIKeySKFIZHUYHXRUEP-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.92
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 55038458) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID55038458
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCc1nn(CCC(=O)N(C)CCC#N)c(C)c1Cl
InChIInChI=1S/C12H17ClN4O/c1-9-12(13)10(2)17(15-9)8-5-11(18)16(3)7-4-6-14/h4-5,7-8H2,1-3H3
InChIKeySKFIZHUYHXRUEP-UHFFFAOYSA-N
XLogP1.92
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 61239015
N-(2-cyanoethyl)-3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-N-methylpropanamide
CID 63312767
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-methylpropanamide
CID 134063394
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19458493
N-(2-cyanoethyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide
CID 62850678
N-(2-cyanoethyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide
CID 114395632
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(2-methylpropyl)propanamide
CID 134058992
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methyl-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 61383078
N-(2-cyanoethyl)-3-(4-ethylpiperazin-1-yl)-N-methylpropanamide
CID 43288810
N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 55038846
N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide
CID 114233668

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide (CID 55038458) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide is Cc1nn(CCC(=O)N(C)CCC#N)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is SKFIZHUYHXRUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-9-12(13)10(2)17(15-9)8-5-11(18)16(3)7-4-6-14/h4-5,7-8H2,1-3H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 268.75 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 55038458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).