methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate

C21H18ClN3O3 — CID 99629302

IUPACmethyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)c2ccccc21
InChIInChI=1S/C21H18ClN3O3/c1-28-21(27)18-10-11-24(19-5-3-2-4-17(18)19)20(26)14-12-23-25(13-14)16-8-6-15(22)7-9-16/h2-9,12-13,18H,10-11H2,1H3/t18-/m0/s1
InChIKeySAMMSTGXGHHBRD-SFHVURJKSA-N
MW395.85 g/mol
LogP3.83
Rot. Bonds3

About methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate

methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate (PubChem CID 99629302) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
PubChem CID99629302
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Namemethyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)c2ccccc21
InChIInChI=1S/C21H18ClN3O3/c1-28-21(27)18-10-11-24(19-5-3-2-4-17(18)19)20(26)14-12-23-25(13-14)16-8-6-15(22)7-9-16/h2-9,12-13,18H,10-11H2,1H3/t18-/m0/s1
InChIKeySAMMSTGXGHHBRD-SFHVURJKSA-N
XLogP3.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 119033594
methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97057176
methyl 1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75395498
methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 615024
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545737
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97057179
methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75391876
[1-(4-chlorophenyl)pyrazol-4-yl]-(7-methyl-2,3-dihydroindol-1-yl)methanone
CID 112835848
1-(4-chlorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 56518265
[1-(4-chlorophenyl)pyrazol-4-yl]-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877338
methyl 7-chloro-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 170903361

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The IUPAC name of methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate (CID 99629302) is methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The canonical SMILES for methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate is COC(=O)[C@H]1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)c2ccccc21.
What is the InChIKey of methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
The InChIKey is SAMMSTGXGHHBRD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-28-21(27)18-10-11-24(19-5-3-2-4-17(18)19)20(26)14-12-23-25(13-14)16-8-6-15(22)7-9-16/h2-9,12-13,18H,10-11H2,1H3/t18-/m0/s1.
What are the key properties of methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate?
methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate has a molecular weight of 395.85 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 99629302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).