3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide

C23H32N4O3 — CID 43066228

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide
SMILESCCOc1ccc(CN(CC)C(=O)CCc2c(C)nn(CCC#N)c2C)cc1OC
InChIInChI=1S/C23H32N4O3/c1-6-26(16-19-9-11-21(30-7-2)22(15-19)29-5)23(28)12-10-20-17(3)25-27(18(20)4)14-8-13-24/h9,11,15H,6-8,10,12,14,16H2,1-5H3
InChIKeyBVZFTRRHOVOUAF-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.80
Rot. Bonds11

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide (PubChem CID 43066228) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide
PubChem CID43066228
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide
SMILESCCOc1ccc(CN(CC)C(=O)CCc2c(C)nn(CCC#N)c2C)cc1OC
InChIInChI=1S/C23H32N4O3/c1-6-26(16-19-9-11-21(30-7-2)22(15-19)29-5)23(28)12-10-20-17(3)25-27(18(20)4)14-8-13-24/h9,11,15H,6-8,10,12,14,16H2,1-5H3
InChIKeyBVZFTRRHOVOUAF-UHFFFAOYSA-N
XLogP3.80
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide (CID 43066228) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide is CCOc1ccc(CN(CC)C(=O)CCc2c(C)nn(CCC#N)c2C)cc1OC.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide?
The InChIKey is BVZFTRRHOVOUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-6-26(16-19-9-11-21(30-7-2)22(15-19)29-5)23(28)12-10-20-17(3)25-27(18(20)4)14-8-13-24/h9,11,15H,6-8,10,12,14,16H2,1-5H3.
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide has a molecular weight of 412.53 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpropanamide is sourced from PubChem (CID 43066228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).