(3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

C22H20FN3O2 — CID 147511463

IUPAC(3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(-c3ccc(F)cc3)cn2)cc1C
InChIInChI=1S/C22H20FN3O2/c1-15-10-16(4-9-20(15)24-3)11-21(27)22(2,28)14-26-13-18(12-25-26)17-5-7-19(23)8-6-17/h4-10,12-13,28H,11,14H2,1-2H3/t22-/m0/s1
InChIKeyFJJSSZKSEVIOLZ-QFIPXVFZSA-N
MW377.42 g/mol
LogP4.11
Rot. Bonds6

About (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

(3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (PubChem CID 147511463) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
PubChem CID147511463
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name(3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(-c3ccc(F)cc3)cn2)cc1C
InChIInChI=1S/C22H20FN3O2/c1-15-10-16(4-9-20(15)24-3)11-21(27)22(2,28)14-26-13-18(12-25-26)17-5-7-19(23)8-6-17/h4-10,12-13,28H,11,14H2,1-2H3/t22-/m0/s1
InChIKeyFJJSSZKSEVIOLZ-QFIPXVFZSA-N
XLogP4.11
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (CID 147511463) is (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(-c3ccc(F)cc3)cn2)cc1C.
What is the InChIKey of (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The InChIKey is FJJSSZKSEVIOLZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-15-10-16(4-9-20(15)24-3)11-21(27)22(2,28)14-26-13-18(12-25-26)17-5-7-19(23)8-6-17/h4-10,12-13,28H,11,14H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
(3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one has a molecular weight of 377.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 147511463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).