(2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide

C16H15FN4O2 — CID 98360581

IUPAC(2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1
InChIInChI=1S/C16H15FN4O2/c1-9-6-10(2)21(20-9)14-5-4-11(7-13(14)17)15(22)12(8-18)16(23)19-3/h4-7,12H,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyYGBRMFGSSKYVPO-LBPRGKRZSA-N
MW314.32 g/mol
LogP1.70
Rot. Bonds4

About (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide

(2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide (PubChem CID 98360581) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide
PubChem CID98360581
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name(2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1
InChIInChI=1S/C16H15FN4O2/c1-9-6-10(2)21(20-9)14-5-4-11(7-13(14)17)15(22)12(8-18)16(23)19-3/h4-7,12H,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyYGBRMFGSSKYVPO-LBPRGKRZSA-N
XLogP1.70
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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N-(2-amino-2-methylpropyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
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3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid
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3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
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(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylpentanamide
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[4-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
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[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide (CID 98360581) is (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide is CNC(=O)[C@@H](C#N)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1.
What is the InChIKey of (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide?
The InChIKey is YGBRMFGSSKYVPO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-9-6-10(2)21(20-9)14-5-4-11(7-13(14)17)15(22)12(8-18)16(23)19-3/h4-7,12H,1-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide?
(2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide has a molecular weight of 314.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98360581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).