4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

C27H26ClN3O3 — CID 71591822

IUPAC4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(c3c(C)nn(-c4ccc(C)cc4)c3Cl)C3=C2CCCC3=O)cc1
InChIInChI=1S/C27H26ClN3O3/c1-16-7-9-19(10-8-16)31-27(28)25(17(2)29-31)21-15-24(33)30(18-11-13-20(34-3)14-12-18)22-5-4-6-23(32)26(21)22/h7-14,21H,4-6,15H2,1-3H3
InChIKeyAHHKUXQTNFPXNB-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.68
Rot. Bonds4

About 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (PubChem CID 71591822) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.

Molecular Properties

Compound Name4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
PubChem CID71591822
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(c3c(C)nn(-c4ccc(C)cc4)c3Cl)C3=C2CCCC3=O)cc1
InChIInChI=1S/C27H26ClN3O3/c1-16-7-9-19(10-8-16)31-27(28)25(17(2)29-31)21-15-24(33)30(18-11-13-20(34-3)14-12-18)22-5-4-6-23(32)26(21)22/h7-14,21H,4-6,15H2,1-3H3
InChIKeyAHHKUXQTNFPXNB-UHFFFAOYSA-N
XLogP5.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione with MolForge

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Related Compounds

4-(2-chlorophenyl)-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23831055
(4S)-1-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 7426529
4-(2,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 6496703
(4S)-4-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 7426511
1-(4-chlorophenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23859455
1-(3,5-dimethoxyphenyl)-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23887278
4-[4-(2,4-dimethoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide
CID 25039684
N-[4-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]phenyl]acetamide
CID 23887284
1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23943203
1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23999014
4-(3-chlorophenyl)-1-(4-ethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23915295
4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23887260

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The IUPAC name of 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (CID 71591822) is 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.
What is the SMILES notation for 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The canonical SMILES for 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is COc1ccc(N2C(=O)CC(c3c(C)nn(-c4ccc(C)cc4)c3Cl)C3=C2CCCC3=O)cc1.
What is the InChIKey of 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The InChIKey is AHHKUXQTNFPXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-16-7-9-19(10-8-16)31-27(28)25(17(2)29-31)21-15-24(33)30(18-11-13-20(34-3)14-12-18)22-5-4-6-23(32)26(21)22/h7-14,21H,4-6,15H2,1-3H3.
What are the key properties of 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione has a molecular weight of 475.98 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-1-(4-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is sourced from PubChem (CID 71591822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).