2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one

C24H18ClN3O3 — CID 41131559

IUPAC2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C24H18ClN3O3/c25-18-9-7-17(8-10-18)20-14-21(22-6-3-13-31-22)28(26-20)23(29)15-27-12-11-16-4-1-2-5-19(16)24(27)30/h1-13,21H,14-15H2/t21-/m0/s1
InChIKeyROZYPDZDBJORIB-NRFANRHFSA-N
MW431.88 g/mol
LogP4.63
Rot. Bonds4

About 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one

2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one (PubChem CID 41131559) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one
PubChem CID41131559
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C24H18ClN3O3/c25-18-9-7-17(8-10-18)20-14-21(22-6-3-13-31-22)28(26-20)23(29)15-27-12-11-16-4-1-2-5-19(16)24(27)30/h1-13,21H,14-15H2/t21-/m0/s1
InChIKeyROZYPDZDBJORIB-NRFANRHFSA-N
XLogP4.63
TPSA67.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
6-chloro-3-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinazolin-4-one
CID 41074504
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 55846257
7-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40919725
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 40862530
3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 5234783
3-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 25401334
3-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrido[2,3-d]pyrimidin-4-one
CID 18147627
2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135968891
3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione
CID 3940835

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one?
The IUPAC name of 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one (CID 41131559) is 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one is O=C(Cn1ccc2ccccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1.
What is the InChIKey of 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one?
The InChIKey is ROZYPDZDBJORIB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c25-18-9-7-17(8-10-18)20-14-21(22-6-3-13-31-22)28(26-20)23(29)15-27-12-11-16-4-1-2-5-19(16)24(27)30/h1-13,21H,14-15H2/t21-/m0/s1.
What are the key properties of 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one?
2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one has a molecular weight of 431.88 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoquinolin-1-one is sourced from PubChem (CID 41131559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).