(2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide

C18H13N5O2 — CID 98470454

IUPAC(2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide
SMILESN#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H13N5O2/c19-12-14(18(25)21-16-8-4-5-10-20-16)17(24)15-9-11-23(22-15)13-6-2-1-3-7-13/h1-11,14H,(H,20,21,25)/t14-/m0/s1
InChIKeyWLTOXFQLBUUGJS-AWEZNQCLSA-N
MW331.34 g/mol
LogP2.23
Rot. Bonds5

About (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide

(2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide (PubChem CID 98470454) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide
PubChem CID98470454
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name(2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide
SMILESN#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H13N5O2/c19-12-14(18(25)21-16-8-4-5-10-20-16)17(24)15-9-11-23(22-15)13-6-2-1-3-7-13/h1-11,14H,(H,20,21,25)/t14-/m0/s1
InChIKeyWLTOXFQLBUUGJS-AWEZNQCLSA-N
XLogP2.23
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyano-N-cyclopropyl-3-oxo-3-(1-phenylpyrazol-3-yl)propanamide
CID 98305936
3-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
CID 55885114
2-cyano-3-(4-fluorophenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 48909055
(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506760
(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide
CID 98462417
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
CID 129358332
(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
CID 98462414
(2R)-2-cyano-3-(3-ethoxyphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506749
methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate
CID 98142120
2-methyl-2-(1-phenylpyrazol-3-yl)oxy-N-pyridin-2-ylpropanamide
CID 100830098
(Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide
CID 98505051
(2R)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-pyridin-2-ylpropanamide
CID 100819781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide (CID 98470454) is (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide is N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide?
The InChIKey is WLTOXFQLBUUGJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13N5O2/c19-12-14(18(25)21-16-8-4-5-10-20-16)17(24)15-9-11-23(22-15)13-6-2-1-3-7-13/h1-11,14H,(H,20,21,25)/t14-/m0/s1.
What are the key properties of (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide?
(2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide has a molecular weight of 331.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 98470454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).