3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide

C23H30FN5O2 — CID 43049449

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C23H30FN5O2/c1-17-21(18(2)29(27-17)11-3-10-25)8-9-23(30)26-16-22(28-12-14-31-15-13-28)19-4-6-20(24)7-5-19/h4-7,22H,3,8-9,11-16H2,1-2H3,(H,26,30)
InChIKeyHGPNLDIQRLZCKM-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.68
Rot. Bonds9

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide (PubChem CID 43049449) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
PubChem CID43049449
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C23H30FN5O2/c1-17-21(18(2)29(27-17)11-3-10-25)8-9-23(30)26-16-22(28-12-14-31-15-13-28)19-4-6-20(24)7-5-19/h4-7,22H,3,8-9,11-16H2,1-2H3,(H,26,30)
InChIKeyHGPNLDIQRLZCKM-UHFFFAOYSA-N
XLogP2.68
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 27810795
3-(2-fluorophenyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 51181050
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-hydroxyphenyl)propanamide
CID 51334260
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-propan-2-yloxypropanamide
CID 86929388
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
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N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methylphenyl)acetamide
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N-[2-(4-ethylphenyl)-2-morpholin-4-ylethyl]-4-(4-fluorophenyl)butanamide
CID 110304177
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 26288192
N-[(2S)-2-morpholin-4-yl-2-pyridin-2-ylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96571971
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-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide (CID 43049449) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide?
The InChIKey is HGPNLDIQRLZCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-17-21(18(2)29(27-17)11-3-10-25)8-9-23(30)26-16-22(28-12-14-31-15-13-28)19-4-6-20(24)7-5-19/h4-7,22H,3,8-9,11-16H2,1-2H3,(H,26,30).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide has a molecular weight of 427.52 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide is sourced from PubChem (CID 43049449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).