2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide

C20H18FN3O3 — CID 91606586

IUPAC2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide
SMILESCC(=O)C(Cc1ccc(-n2cccn2)cc1)(C(N)=O)c1cc(O)ccc1F
InChIInChI=1S/C20H18FN3O3/c1-13(25)20(19(22)27,17-11-16(26)7-8-18(17)21)12-14-3-5-15(6-4-14)24-10-2-9-23-24/h2-11,26H,12H2,1H3,(H2,22,27)
InChIKeyDVYJNMUPRWFJJO-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.27
Rot. Bonds6

About 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide

2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide (PubChem CID 91606586) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide
PubChem CID91606586
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide
SMILESCC(=O)C(Cc1ccc(-n2cccn2)cc1)(C(N)=O)c1cc(O)ccc1F
InChIInChI=1S/C20H18FN3O3/c1-13(25)20(19(22)27,17-11-16(26)7-8-18(17)21)12-14-3-5-15(6-4-14)24-10-2-9-23-24/h2-11,26H,12H2,1H3,(H2,22,27)
InChIKeyDVYJNMUPRWFJJO-UHFFFAOYSA-N
XLogP2.27
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.27
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

(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
2-[2-[(4-pyrazol-1-ylphenyl)methoxy]phenyl]acetamide
CID 75390964
N-(3,4-difluorophenyl)-4-pyrazol-1-ylbenzamide
CID 17426566
bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid
CID 163337704
(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
2,5-difluoro-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide
CID 22205165
3-[(4-hydroxyphenyl)methylamino]-5-(4-pyrazol-1-ylanilino)-1H-pyrazole-4-carboxamide
CID 71765636
2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
CID 137404588
2-methyl-2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 62820545
N-(2,6-diethylphenyl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 86997630
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 18193762
2-fluoro-4-methoxy-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 86990106

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The IUPAC name of 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide (CID 91606586) is 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The canonical SMILES for 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide is CC(=O)C(Cc1ccc(-n2cccn2)cc1)(C(N)=O)c1cc(O)ccc1F.
What is the InChIKey of 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The InChIKey is DVYJNMUPRWFJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-13(25)20(19(22)27,17-11-16(26)7-8-18(17)21)12-14-3-5-15(6-4-14)24-10-2-9-23-24/h2-11,26H,12H2,1H3,(H2,22,27).
What are the key properties of 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide has a molecular weight of 367.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-hydroxyphenyl)-3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 91606586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).