1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C17H20FN3O2 — CID 139326002

IUPAC1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CCO)c3)cc2CC(C)[C@@H]1F
InChIInChI=1S/C17H20FN3O2/c1-11-7-14-8-13(15-9-19-20(10-15)5-6-22)3-4-16(14)21(12(2)23)17(11)18/h3-4,8-11,17,22H,5-7H2,1-2H3/t11?,17-/m1/s1
InChIKeyGUMRXHNPGHWVFS-DFDFJRDNSA-N
MW317.36 g/mol
LogP2.38
Rot. Bonds3

About 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 139326002) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID139326002
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CCO)c3)cc2CC(C)[C@@H]1F
InChIInChI=1S/C17H20FN3O2/c1-11-7-14-8-13(15-9-19-20(10-15)5-6-22)3-4-16(14)21(12(2)23)17(11)18/h3-4,8-11,17,22H,5-7H2,1-2H3/t11?,17-/m1/s1
InChIKeyGUMRXHNPGHWVFS-DFDFJRDNSA-N
XLogP2.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 163619897
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080137
1-[4-(6-fluoro-1-methylindazol-3-yl)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123562110
1-[4-(cyclopropanecarbonyl)-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079567
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629
1-[4-(furan-2-carbonyl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079769
[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]boronic acid
CID 125497935
propan-2-yl N-[1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 75964764
1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123720509
1-[(2S,3R)-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325834

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 139326002) is 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(CCO)c3)cc2CC(C)[C@@H]1F.
What is the InChIKey of 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is GUMRXHNPGHWVFS-DFDFJRDNSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11-7-14-8-13(15-9-19-20(10-15)5-6-22)3-4-16(14)21(12(2)23)17(11)18/h3-4,8-11,17,22H,5-7H2,1-2H3/t11?,17-/m1/s1.
What are the key properties of 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 317.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-fluoro-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 139326002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).