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

C20H24N4O3 — CID 31406330

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O3/c1-14-17(15(2)24(23-14)11-3-9-21)5-7-20(25)22-10-8-16-4-6-18-19(12-16)27-13-26-18/h4,6,12H,3,5,7-8,10-11,13H2,1-2H3,(H,22,25)
InChIKeyCBKKSTQIIFJYEK-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.43
Rot. Bonds8

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (PubChem CID 31406330) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
PubChem CID31406330
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O3/c1-14-17(15(2)24(23-14)11-3-9-21)5-7-20(25)22-10-8-16-4-6-18-19(12-16)27-13-26-18/h4,6,12H,3,5,7-8,10-11,13H2,1-2H3,(H,22,25)
InChIKeyCBKKSTQIIFJYEK-UHFFFAOYSA-N
XLogP2.43
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
CID 31533411
N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 46634733
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
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-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
CID 43053323
N-[2-(4-chlorophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31533399
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406205
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46412900
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783257
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
CID 17489606
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 38621763
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (CID 31406330) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The InChIKey is CBKKSTQIIFJYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-17(15(2)24(23-14)11-3-9-21)5-7-20(25)22-10-8-16-4-6-18-19(12-16)27-13-26-18/h4,6,12H,3,5,7-8,10-11,13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide has a molecular weight of 368.44 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is sourced from PubChem (CID 31406330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).