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

C19H22FN5O2 — CID 55556781

IUPACN-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCC(=O)Nc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)ccc1F
InChIInChI=1S/C19H22FN5O2/c1-12-16(13(2)25(24-12)10-4-9-21)6-8-19(27)23-15-5-7-17(20)18(11-15)22-14(3)26/h5,7,11H,4,6,8,10H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyXMLTYWXKIYSKEE-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.08
Rot. Bonds7

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

N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (PubChem CID 55556781) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
PubChem CID55556781
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC NameN-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCC(=O)Nc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)ccc1F
InChIInChI=1S/C19H22FN5O2/c1-12-16(13(2)25(24-12)10-4-9-21)6-8-19(27)23-15-5-7-17(20)18(11-15)22-14(3)26/h5,7,11H,4,6,8,10H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyXMLTYWXKIYSKEE-UHFFFAOYSA-N
XLogP3.08
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 55889413
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-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
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-[3-(diethylaminomethyl)phenyl]propanamide
CID 55632467
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 43073177
3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide
CID 31533891
N-(3-acetamido-4-fluorophenyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24656121
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-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 9077447
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The IUPAC name of N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (CID 55556781) is N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.
What is the SMILES notation for N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The canonical SMILES for N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is CC(=O)Nc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)ccc1F.
What is the InChIKey of N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The InChIKey is XMLTYWXKIYSKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-12-16(13(2)25(24-12)10-4-9-21)6-8-19(27)23-15-5-7-17(20)18(11-15)22-14(3)26/h5,7,11H,4,6,8,10H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide has a molecular weight of 371.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is sourced from PubChem (CID 55556781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).