1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone

C20H20N4O2 — CID 124607429

IUPAC1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2C[C@@H](n3cccn3)Cc3ccccc32)n(C)c1
InChIInChI=1S/C20H20N4O2/c1-14(25)16-11-19(22(2)12-16)20(26)23-13-17(24-9-5-8-21-24)10-15-6-3-4-7-18(15)23/h3-9,11-12,17H,10,13H2,1-2H3/t17-/m0/s1
InChIKeyQGXQEZRZFONZNT-KRWDZBQOSA-N
MW348.41 g/mol
LogP2.87
Rot. Bonds3

About 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone

1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone (PubChem CID 124607429) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone
PubChem CID124607429
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2C[C@@H](n3cccn3)Cc3ccccc32)n(C)c1
InChIInChI=1S/C20H20N4O2/c1-14(25)16-11-19(22(2)12-16)20(26)23-13-17(24-9-5-8-21-24)10-15-6-3-4-7-18(15)23/h3-9,11-12,17H,10,13H2,1-2H3/t17-/m0/s1
InChIKeyQGXQEZRZFONZNT-KRWDZBQOSA-N
XLogP2.87
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
3,4-dimethyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyridazin-6-one
CID 95898776
(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)-(thiolan-2-yl)methanone
CID 71925994
2,2-difluoro-2-(3-methyl-2-pyridinyl)-1-(3-pyrazol-1-yl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 166435948
ethyl 2,4-dimethyl-5-[(3R)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 96517692
1-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902409
1-[1-methyl-5-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrol-3-yl]ethanone
CID 75473404
1-[5-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-3-yl]ethanone
CID 63106944
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)ethanone
CID 56781241
(3S)-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 100710098
(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388639

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone (CID 124607429) is 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2C[C@@H](n3cccn3)Cc3ccccc32)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone?
The InChIKey is QGXQEZRZFONZNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14(25)16-11-19(22(2)12-16)20(26)23-13-17(24-9-5-8-21-24)10-15-6-3-4-7-18(15)23/h3-9,11-12,17H,10,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone has a molecular weight of 348.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[(3S)-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline-1-carbonyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 124607429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).