2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide

C15H16N4O — CID 82873118

IUPAC2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide
SMILESCn1ccc(CNC(=O)C(C#N)Cc2ccccc2)n1
InChIInChI=1S/C15H16N4O/c1-19-8-7-14(18-19)11-17-15(20)13(10-16)9-12-5-3-2-4-6-12/h2-8,13H,9,11H2,1H3,(H,17,20)
InChIKeyQSKJLHNPINYFAD-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.42
Rot. Bonds5

About 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide

2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide (PubChem CID 82873118) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide
PubChem CID82873118
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide
SMILESCn1ccc(CNC(=O)C(C#N)Cc2ccccc2)n1
InChIInChI=1S/C15H16N4O/c1-19-8-7-14(18-19)11-17-15(20)13(10-16)9-12-5-3-2-4-6-12/h2-8,13H,9,11H2,1H3,(H,17,20)
InChIKeyQSKJLHNPINYFAD-UHFFFAOYSA-N
XLogP1.42
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
CID 114898886
2-methoxy-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 115870664
2-cyano-N-(2-hydroxypropyl)-3-phenylpropanamide
CID 107857151
2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 19329164
2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 107905639
2-cyano-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-phenylpropanamide
CID 106371943
2-cyano-N-(3-ethyl-1-methylpyrazol-4-yl)-3-phenylpropanamide
CID 107463211
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
(2S)-N-[(1-methylpyrazol-3-yl)methyl]-2-(4-phenylpyrazol-1-yl)propanamide
CID 100830781
(2S)-2-amino-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82882870
(2R)-2-amino-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82873249
phenyl N-[(1-methylpyrazol-3-yl)methyl]carbamate
CID 82874679

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide?
The IUPAC name of 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide (CID 82873118) is 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide is Cn1ccc(CNC(=O)C(C#N)Cc2ccccc2)n1.
What is the InChIKey of 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide?
The InChIKey is QSKJLHNPINYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-19-8-7-14(18-19)11-17-15(20)13(10-16)9-12-5-3-2-4-6-12/h2-8,13H,9,11H2,1H3,(H,17,20).
What are the key properties of 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide?
2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide has a molecular weight of 268.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 82873118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).