(2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide

C20H20N4O3 — CID 118662884

IUPAC(2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide
SMILESCOc1cc(N(C=O)[C@@H](Cc2ccccc2)C(N)=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H20N4O3/c1-27-19-10-16(7-8-17(19)15-11-22-23-12-15)24(13-25)18(20(21)26)9-14-5-3-2-4-6-14/h2-8,10-13,18H,9H2,1H3,(H2,21,26)(H,22,23)/t18-/m0/s1
InChIKeyJDUWACFDKUVJKF-SFHVURJKSA-N
MW364.41 g/mol
LogP2.14
Rot. Bonds8

About (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide

(2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide (PubChem CID 118662884) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide
PubChem CID118662884
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide
SMILESCOc1cc(N(C=O)[C@@H](Cc2ccccc2)C(N)=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H20N4O3/c1-27-19-10-16(7-8-17(19)15-11-22-23-12-15)24(13-25)18(20(21)26)9-14-5-3-2-4-6-14/h2-8,10-13,18H,9H2,1H3,(H2,21,26)(H,22,23)/t18-/m0/s1
InChIKeyJDUWACFDKUVJKF-SFHVURJKSA-N
XLogP2.14
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide (CID 118662884) is (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide is COc1cc(N(C=O)[C@@H](Cc2ccccc2)C(N)=O)ccc1-c1cn[nH]c1.
What is the InChIKey of (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide?
The InChIKey is JDUWACFDKUVJKF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-19-10-16(7-8-17(19)15-11-22-23-12-15)24(13-25)18(20(21)26)9-14-5-3-2-4-6-14/h2-8,10-13,18H,9H2,1H3,(H2,21,26)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide?
(2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide has a molecular weight of 364.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide is sourced from PubChem (CID 118662884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).