(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone

C17H19N3OS — CID 71925994

IUPAC(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone
SMILESO=C(C1CCCS1)N1CC(n2cccn2)Cc2ccccc21
InChIInChI=1S/C17H19N3OS/c21-17(16-7-3-10-22-16)19-12-14(20-9-4-8-18-20)11-13-5-1-2-6-15(13)19/h1-2,4-6,8-9,14,16H,3,7,10-12H2
InChIKeyAIXWEIOXSVITDQ-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.91
Rot. Bonds2

About (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone

(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone (PubChem CID 71925994) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone
PubChem CID71925994
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone
SMILESO=C(C1CCCS1)N1CC(n2cccn2)Cc2ccccc21
InChIInChI=1S/C17H19N3OS/c21-17(16-7-3-10-22-16)19-12-14(20-9-4-8-18-20)11-13-5-1-2-6-15(13)19/h1-2,4-6,8-9,14,16H,3,7,10-12H2
InChIKeyAIXWEIOXSVITDQ-UHFFFAOYSA-N
XLogP2.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethyl-3-pyridinyl)-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 95898778
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 71869146
1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone
CID 124607429
3,4-dimethyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyridazin-6-one
CID 95898776
2,2-difluoro-2-(3-methyl-2-pyridinyl)-1-(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 166435948
1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
CID 71989598
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)ethanone
CID 56781241
ethyl 2,4-dimethyl-5-[(3R)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 96517692
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)propan-1-one
CID 95327955
1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline
CID 166215345
3,4-dihydro-2H-chromen-2-yl-(3-pyrazol-1-ylazetidin-1-yl)methanone
CID 126900108
(3S)-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 100710098

Frequently Asked Questions

What is the IUPAC name of (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone?
The IUPAC name of (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone (CID 71925994) is (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone?
The canonical SMILES for (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone is O=C(C1CCCS1)N1CC(n2cccn2)Cc2ccccc21.
What is the InChIKey of (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone?
The InChIKey is AIXWEIOXSVITDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17(16-7-3-10-22-16)19-12-14(20-9-4-8-18-20)11-13-5-1-2-6-15(13)19/h1-2,4-6,8-9,14,16H,3,7,10-12H2.
What are the key properties of (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone?
(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone has a molecular weight of 313.43 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 71925994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).