3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide

C23H26N4O2 — CID 31533852

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
SMILESCOc1ccc2cc(CNC(=O)CCc3c(C)nn(CCC#N)c3C)ccc2c1
InChIInChI=1S/C23H26N4O2/c1-16-22(17(2)27(26-16)12-4-11-24)9-10-23(28)25-15-18-5-6-20-14-21(29-3)8-7-19(20)13-18/h5-8,13-14H,4,9-10,12,15H2,1-3H3,(H,25,28)
InChIKeyFRLCAPISXHHYIM-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.82
Rot. Bonds8

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide (PubChem CID 31533852) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
PubChem CID31533852
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
SMILESCOc1ccc2cc(CNC(=O)CCc3c(C)nn(CCC#N)c3C)ccc2c1
InChIInChI=1S/C23H26N4O2/c1-16-22(17(2)27(26-16)12-4-11-24)9-10-23(28)25-15-18-5-6-20-14-21(29-3)8-7-19(20)13-18/h5-8,13-14H,4,9-10,12,15H2,1-3H3,(H,25,28)
InChIKeyFRLCAPISXHHYIM-UHFFFAOYSA-N
XLogP3.82
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-ethoxy-4-pyridinyl)methyl]propanamide
CID 55715961
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-[(2-ethoxyphenyl)methyl]propanamide
CID 60566048
N-[2-(4-chlorophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31533399
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 99188694
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 46456760
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 31533006
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
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-(3,5-dimethylphenyl)propanamide
CID 31405262
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
CID 43053323
4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide
CID 46634737

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide (CID 31533852) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide is COc1ccc2cc(CNC(=O)CCc3c(C)nn(CCC#N)c3C)ccc2c1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide?
The InChIKey is FRLCAPISXHHYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-22(17(2)27(26-16)12-4-11-24)9-10-23(28)25-15-18-5-6-20-14-21(29-3)8-7-19(20)13-18/h5-8,13-14H,4,9-10,12,15H2,1-3H3,(H,25,28).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide has a molecular weight of 390.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide is sourced from PubChem (CID 31533852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).