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

C26H30N4O2 — CID 46456760

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccccc1COCc1ccccc1
InChIInChI=1S/C26H30N4O2/c1-20-25(21(2)30(29-20)16-8-15-27)13-14-26(31)28-17-23-11-6-7-12-24(23)19-32-18-22-9-4-3-5-10-22/h3-7,9-12H,8,13-14,16-19H2,1-2H3,(H,28,31)
InChIKeyOGTCLLBMQJTOLJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.38
Rot. Bonds11

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

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide (PubChem CID 46456760) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
PubChem CID46456760
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccccc1COCc1ccccc1
InChIInChI=1S/C26H30N4O2/c1-20-25(21(2)30(29-20)16-8-15-27)13-14-26(31)28-17-23-11-6-7-12-24(23)19-32-18-22-9-4-3-5-10-22/h3-7,9-12H,8,13-14,16-19H2,1-2H3,(H,28,31)
InChIKeyOGTCLLBMQJTOLJ-UHFFFAOYSA-N
XLogP4.38
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.38
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-ethoxyphenyl)methyl]propanamide
CID 60566048
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-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 31533852
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 55694341
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-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46412900
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 38621763
N-[2-(4-chlorophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31533399
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-[2-(2-nitroanilino)ethyl]propanamide
CID 46634740
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
CID 43053323
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406205

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide (CID 46456760) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccccc1COCc1ccccc1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide?
The InChIKey is OGTCLLBMQJTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-20-25(21(2)30(29-20)16-8-15-27)13-14-26(31)28-17-23-11-6-7-12-24(23)19-32-18-22-9-4-3-5-10-22/h3-7,9-12H,8,13-14,16-19H2,1-2H3,(H,28,31).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide has a molecular weight of 430.55 g/mol, XLogP of 4.38, 11 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-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 46456760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).