(2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide

C16H14N4O2 — CID 98305936

IUPAC(2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide
SMILESN#C[C@H](C(=O)NC1CC1)C(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O2/c17-10-13(16(22)18-11-6-7-11)15(21)14-8-9-20(19-14)12-4-2-1-3-5-12/h1-5,8-9,11,13H,6-7H2,(H,18,22)/t13-/m0/s1
InChIKeyGANZOUBOUCYFDN-ZDUSSCGKSA-N
MW294.31 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide

(2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide (PubChem CID 98305936) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide
PubChem CID98305936
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name(2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide
SMILESN#C[C@H](C(=O)NC1CC1)C(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O2/c17-10-13(16(22)18-11-6-7-11)15(21)14-8-9-20(19-14)12-4-2-1-3-5-12/h1-5,8-9,11,13H,6-7H2,(H,18,22)/t13-/m0/s1
InChIKeyGANZOUBOUCYFDN-ZDUSSCGKSA-N
XLogP1.47
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide?
The IUPAC name of (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide (CID 98305936) is (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide is N#C[C@H](C(=O)NC1CC1)C(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide?
The InChIKey is GANZOUBOUCYFDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-10-13(16(22)18-11-6-7-11)15(21)14-8-9-20(19-14)12-4-2-1-3-5-12/h1-5,8-9,11,13H,6-7H2,(H,18,22)/t13-/m0/s1.
What are the key properties of (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide?
(2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide has a molecular weight of 294.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide is sourced from PubChem (CID 98305936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).