N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide

C20H24N4O3 — CID 31533411

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O3/c1-14-17(15(2)24(22-14)10-4-9-21)6-8-20(25)23(3)12-16-5-7-18-19(11-16)27-13-26-18/h5,7,11H,4,6,8,10,12-13H2,1-3H3
InChIKeyHMCOSMSRKVGZKG-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.73
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide (PubChem CID 31533411) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
PubChem CID31533411
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O3/c1-14-17(15(2)24(22-14)10-4-9-21)6-8-20(25)23(3)12-16-5-7-18-19(11-16)27-13-26-18/h5,7,11H,4,6,8,10,12-13H2,1-3H3
InChIKeyHMCOSMSRKVGZKG-UHFFFAOYSA-N
XLogP2.73
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-methylpropanamide
CID 134063394
N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 46634733
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 134002820
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(2-methylpropyl)propanamide
CID 134058992
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide
CID 109399955
N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
CID 31533208
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide
CID 55632467
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 43053587
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
CID 120608250
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3,5-dimethylphenyl)propanamide
CID 31405262

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide (CID 31533411) is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide?
The InChIKey is HMCOSMSRKVGZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-17(15(2)24(22-14)10-4-9-21)6-8-20(25)23(3)12-16-5-7-18-19(11-16)27-13-26-18/h5,7,11H,4,6,8,10,12-13H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide has a molecular weight of 368.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide is sourced from PubChem (CID 31533411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).