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

C25H20ClN3O3 — CID 2952998

IUPAC6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccco1
InChIInChI=1S/C25H20ClN3O3/c1-2-22(30)29-20(21-9-6-12-32-21)14-19(28-29)24-23(15-7-4-3-5-8-15)17-13-16(26)10-11-18(17)27-25(24)31/h3-13,20H,2,14H2,1H3,(H,27,31)
InChIKeyPBWAMMDVIMLGAN-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.53
Rot. Bonds4

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

6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 2952998) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID2952998
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccco1
InChIInChI=1S/C25H20ClN3O3/c1-2-22(30)29-20(21-9-6-12-32-21)14-19(28-29)24-23(15-7-4-3-5-8-15)17-13-16(26)10-11-18(17)27-25(24)31/h3-13,20H,2,14H2,1H3,(H,27,31)
InChIKeyPBWAMMDVIMLGAN-UHFFFAOYSA-N
XLogP5.53
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 2952998) is 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccco1.
What is the InChIKey of 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is PBWAMMDVIMLGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-2-22(30)29-20(21-9-6-12-32-21)14-19(28-29)24-23(15-7-4-3-5-8-15)17-13-16(26)10-11-18(17)27-25(24)31/h3-13,20H,2,14H2,1H3,(H,27,31).
What are the key properties of 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 445.91 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 2952998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).