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

C22H31N5O — CID 55632467

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide
SMILESCCN(CC)Cc1cccc(NC(=O)CCc2c(C)nn(CCC#N)c2C)c1
InChIInChI=1S/C22H31N5O/c1-5-26(6-2)16-19-9-7-10-20(15-19)24-22(28)12-11-21-17(3)25-27(18(21)4)14-8-13-23/h7,9-10,15H,5-6,8,11-12,14,16H2,1-4H3,(H,24,28)
InChIKeySJMRCFCVYZTNDB-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.83
Rot. Bonds10

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

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide (PubChem CID 55632467) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide
PubChem CID55632467
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide
SMILESCCN(CC)Cc1cccc(NC(=O)CCc2c(C)nn(CCC#N)c2C)c1
InChIInChI=1S/C22H31N5O/c1-5-26(6-2)16-19-9-7-10-20(15-19)24-22(28)12-11-21-17(3)25-27(18(21)4)14-8-13-23/h7,9-10,15H,5-6,8,11-12,14,16H2,1-4H3,(H,24,28)
InChIKeySJMRCFCVYZTNDB-UHFFFAOYSA-N
XLogP3.83
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3,5-dimethylphenyl)propanamide
CID 31405262
3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide
CID 31533891
N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 55556781
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 31533006
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-ethylphenyl)propanamide
CID 8530903
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 55889413
N-[3-(diethylaminomethyl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 55602067
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 43073177
N-[4-(benzimidazol-1-yl)phenyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 55556168
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 31533797
N-[3-(methoxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 32639084

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide (CID 55632467) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide is CCN(CC)Cc1cccc(NC(=O)CCc2c(C)nn(CCC#N)c2C)c1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide?
The InChIKey is SJMRCFCVYZTNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-5-26(6-2)16-19-9-7-10-20(15-19)24-22(28)12-11-21-17(3)25-27(18(21)4)14-8-13-23/h7,9-10,15H,5-6,8,11-12,14,16H2,1-4H3,(H,24,28).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide has a molecular weight of 381.52 g/mol, XLogP of 3.83, 10 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-[3-(diethylaminomethyl)phenyl]propanamide is sourced from PubChem (CID 55632467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).