2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide

C20H15FN4O3 — CID 87011914

IUPAC2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)C(C#N)C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C20H15FN4O3/c1-28-15-4-2-3-14(9-15)23-20(27)16(11-22)19(26)18-10-17(24-25-18)12-5-7-13(21)8-6-12/h2-10,16H,1H3,(H,23,27)(H,24,25)
InChIKeyXGZPJKSNIROHMD-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.19
Rot. Bonds6

About 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide

2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide (PubChem CID 87011914) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
PubChem CID87011914
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)C(C#N)C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C20H15FN4O3/c1-28-15-4-2-3-14(9-15)23-20(27)16(11-22)19(26)18-10-17(24-25-18)12-5-7-13(21)8-6-12/h2-10,16H,1H3,(H,23,27)(H,24,25)
InChIKeyXGZPJKSNIROHMD-UHFFFAOYSA-N
XLogP3.19
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
N-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030480
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877
3-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3879162
(2R)-2-cyano-3-[(1R)-cyclohex-3-en-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 98449969
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide
CID 51119454
5-(4-fluorophenyl)-N-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17487935
N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509626

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide (CID 87011914) is 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide is COc1cccc(NC(=O)C(C#N)C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)c1.
What is the InChIKey of 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide?
The InChIKey is XGZPJKSNIROHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-28-15-4-2-3-14(9-15)23-20(27)16(11-22)19(26)18-10-17(24-25-18)12-5-7-13(21)8-6-12/h2-10,16H,1H3,(H,23,27)(H,24,25).
What are the key properties of 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide?
2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide has a molecular weight of 378.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 87011914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).