[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

C23H23N3O3 — CID 42414409

IUPAC[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)[nH]n2)cc1
InChIInChI=1S/C23H23N3O3/c1-15-9-11-17(12-10-15)19-14-20(25-24-19)23(28)29-16(2)22(27)26-13-5-7-18-6-3-4-8-21(18)26/h3-4,6,8-12,14,16H,5,7,13H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyISIXSVTYAUVUCQ-MRXNPFEDSA-N
MW389.46 g/mol
LogP3.91
Rot. Bonds4

About [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 42414409) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID42414409
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)[nH]n2)cc1
InChIInChI=1S/C23H23N3O3/c1-15-9-11-17(12-10-15)19-14-20(25-24-19)23(28)29-16(2)22(27)26-13-5-7-18-6-3-4-8-21(18)26/h3-4,6,8-12,14,16H,5,7,13H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyISIXSVTYAUVUCQ-MRXNPFEDSA-N
XLogP3.91
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18158044
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 30471955
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,4-dimethylphenoxy)propan-1-one
CID 132650377
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2661581
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 18157970
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29247291
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methylphenoxy)propan-1-one
CID 2976581
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 30472364
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 2426464

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (CID 42414409) is [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)[nH]n2)cc1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is ISIXSVTYAUVUCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15-9-11-17(12-10-15)19-14-20(25-24-19)23(28)29-16(2)22(27)26-13-5-7-18-6-3-4-8-21(18)26/h3-4,6,8-12,14,16H,5,7,13H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 42414409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).