6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one

C26H22ClN3O3 — CID 40881518

IUPAC6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one
SMILESCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@H]1c1ccco1
InChIInChI=1S/C26H22ClN3O3/c1-3-23(31)30-21(22-10-7-13-33-22)15-19(28-30)25-24(16-8-5-4-6-9-16)18-14-17(27)11-12-20(18)29(2)26(25)32/h4-14,21H,3,15H2,1-2H3/t21-/m0/s1
InChIKeyVFCFJBIVZSMZCT-NRFANRHFSA-N
MW459.93 g/mol
LogP5.54
Rot. Bonds4

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

6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one (PubChem CID 40881518) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one
PubChem CID40881518
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one
SMILESCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@H]1c1ccco1
InChIInChI=1S/C26H22ClN3O3/c1-3-23(31)30-21(22-10-7-13-33-22)15-19(28-30)25-24(16-8-5-4-6-9-16)18-14-17(27)11-12-20(18)29(2)26(25)32/h4-14,21H,3,15H2,1-2H3/t21-/m0/s1
InChIKeyVFCFJBIVZSMZCT-NRFANRHFSA-N
XLogP5.54
TPSA67.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methylquinolin-2-one
CID 97310084
3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one
CID 40804375
3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136743251
6-chloro-3-[(3R)-2-(4-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135885675
6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136718230
4-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136902592
6-chloro-3-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinazolin-4-one
CID 41074504
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
3-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136718228
2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one
CID 41131559
N-[3-[(3R)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 51701433
6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 41209195

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one?
The IUPAC name of 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one (CID 40881518) is 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one?
The canonical SMILES for 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one is CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@H]1c1ccco1.
What is the InChIKey of 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one?
The InChIKey is VFCFJBIVZSMZCT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-3-23(31)30-21(22-10-7-13-33-22)15-19(28-30)25-24(16-8-5-4-6-9-16)18-14-17(27)11-12-20(18)29(2)26(25)32/h4-14,21H,3,15H2,1-2H3/t21-/m0/s1.
What are the key properties of 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one?
6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one has a molecular weight of 459.93 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one is sourced from PubChem (CID 40881518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).