3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one

C26H23N3O3 — CID 136743251

IUPAC3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
SMILESCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1ccco1
InChIInChI=1S/C26H23N3O3/c1-3-23(30)29-21(22-10-7-13-32-22)15-20(28-29)25-24(17-8-5-4-6-9-17)18-14-16(2)11-12-19(18)27-26(25)31/h4-14,21H,3,15H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyULBXBEUOPNDXDN-NRFANRHFSA-N
MW425.49 g/mol
LogP5.18
Rot. Bonds4

About 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one

3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (PubChem CID 136743251) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
PubChem CID136743251
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
SMILESCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1ccco1
InChIInChI=1S/C26H23N3O3/c1-3-23(30)29-21(22-10-7-13-32-22)15-20(28-29)25-24(17-8-5-4-6-9-17)18-14-16(2)11-12-19(18)27-26(25)31/h4-14,21H,3,15H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyULBXBEUOPNDXDN-NRFANRHFSA-N
XLogP5.18
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (CID 136743251) is 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1ccco1.
What is the InChIKey of 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The InChIKey is ULBXBEUOPNDXDN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-23(30)29-21(22-10-7-13-32-22)15-20(28-29)25-24(17-8-5-4-6-9-17)18-14-16(2)11-12-19(18)27-26(25)31/h4-14,21H,3,15H2,1-2H3,(H,27,31)/t21-/m0/s1.
What are the key properties of 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?
3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one has a molecular weight of 425.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136743251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).