6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one

C22H21ClN4O2 — CID 169158001

IUPAC6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one
SMILESCCC(=O)N1N=C(c2c(C)c3nc(Cl)ccc3[nH]c2=O)CC1c1ccc(C)cc1
InChIInChI=1S/C22H21ClN4O2/c1-4-19(28)27-17(14-7-5-12(2)6-8-14)11-16(26-27)20-13(3)21-15(24-22(20)29)9-10-18(23)25-21/h5-10,17H,4,11H2,1-3H3,(H,24,29)
InChIKeyBPSJXOIVGWJAGU-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.28
Rot. Bonds3

About 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one

6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one (PubChem CID 169158001) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one
PubChem CID169158001
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one
SMILESCCC(=O)N1N=C(c2c(C)c3nc(Cl)ccc3[nH]c2=O)CC1c1ccc(C)cc1
InChIInChI=1S/C22H21ClN4O2/c1-4-19(28)27-17(14-7-5-12(2)6-8-14)11-16(26-27)20-13(3)21-15(24-22(20)29)9-10-18(23)25-21/h5-10,17H,4,11H2,1-3H3,(H,24,29)
InChIKeyBPSJXOIVGWJAGU-UHFFFAOYSA-N
XLogP4.28
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 169158003
4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one
CID 170142759
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804965
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-methyl-1H-1,8-naphthyridin-2-one
CID 169158006
5-[2-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 174268572
7-chloro-3-[3-(4-ethylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136798765
5-[2-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-oxazolidine-2,4-dione
CID 174268846
5-[(3S)-3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879749
6-chloro-3-[2-(cyclopropanecarbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-1H-quinolin-2-one
CID 169157845
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805005

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one?
The IUPAC name of 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one (CID 169158001) is 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one is CCC(=O)N1N=C(c2c(C)c3nc(Cl)ccc3[nH]c2=O)CC1c1ccc(C)cc1.
What is the InChIKey of 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one?
The InChIKey is BPSJXOIVGWJAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-4-19(28)27-17(14-7-5-12(2)6-8-14)11-16(26-27)20-13(3)21-15(24-22(20)29)9-10-18(23)25-21/h5-10,17H,4,11H2,1-3H3,(H,24,29).
What are the key properties of 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one?
6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one has a molecular weight of 408.89 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 169158001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).