(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one

C19H15ClFN3O2 — CID 146999471

IUPAC(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(F)ccc3n2)cc1Cl
InChIInChI=1S/C19H15ClFN3O2/c1-19(26,11-24-10-13-9-14(21)4-6-16(13)23-24)18(25)8-12-3-5-17(22-2)15(20)7-12/h3-7,9-10,26H,8,11H2,1H3/t19-/m0/s1
InChIKeyARTDQXYQSGHWQP-IBGZPJMESA-N
MW371.80 g/mol
LogP3.94
Rot. Bonds5

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 146999471) has the molecular formula C19H15ClFN3O2 and a molecular weight of 371.80 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one
PubChem CID146999471
Molecular FormulaC19H15ClFN3O2
Molecular Weight371.80 g/mol
Exact Mass371.08
IUPAC Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(F)ccc3n2)cc1Cl
InChIInChI=1S/C19H15ClFN3O2/c1-19(26,11-24-10-13-9-14(21)4-6-16(13)23-24)18(25)8-12-3-5-17(22-2)15(20)7-12/h3-7,9-10,26H,8,11H2,1H3/t19-/m0/s1
InChIKeyARTDQXYQSGHWQP-IBGZPJMESA-N
XLogP3.94
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 53.94
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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Related Compounds

Acetic acid, (3-chloro-p-(2H-indazol-2-yl)phenyl)-
CID 54726
Propionic acid, 2-(3-chloro-p-(2H-indazol-2-yl)phenyl)-
CID 3067329
(3S)-4-[3-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
CID 146825209
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147004045
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one
CID 147008142
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147121321
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147155067
(3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147354103
(3S)-4-[4-(4-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
CID 147511463
(3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147599775
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147625900
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147912516

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one (CID 146999471) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(F)ccc3n2)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is ARTDQXYQSGHWQP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15ClFN3O2/c1-19(26,11-24-10-13-9-14(21)4-6-16(13)23-24)18(25)8-12-3-5-17(22-2)15(20)7-12/h3-7,9-10,26H,8,11H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one?
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 371.80 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 146999471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).