4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H20Cl2N6O — CID 23824939

IUPAC4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20Cl2N6O/c1-15-22(25(34)33(32(15)2)17-8-4-3-5-9-17)31-24-23(28-16-12-13-18(26)19(27)14-16)29-20-10-6-7-11-21(20)30-24/h3-14H,1-2H3,(H,28,29)(H,30,31)
InChIKeyWQRRADIUGRCBMY-UHFFFAOYSA-N
MW491.38 g/mol
LogP6.22
Rot. Bonds5

About 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23824939) has the molecular formula C25H20Cl2N6O and a molecular weight of 491.38 g/mol. Its IUPAC name is 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23824939
Molecular FormulaC25H20Cl2N6O
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC Name4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20Cl2N6O/c1-15-22(25(34)33(32(15)2)17-8-4-3-5-9-17)31-24-23(28-16-12-13-18(26)19(27)14-16)29-20-10-6-7-11-21(20)30-24/h3-14H,1-2H3,(H,28,29)(H,30,31)
InChIKeyWQRRADIUGRCBMY-UHFFFAOYSA-N
XLogP6.22
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

1,5-dimethyl-2-phenyl-4-[[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]amino]pyrazol-3-one
CID 1349138
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1H-quinoxalin-2-one
CID 102219110
4-[[5-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1401387
4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23938091
4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 90795843
CID 175754430
CID 175754430
4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3119599
4-N-(3,4-dichlorophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876939
N-(3,4-dichlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine
CID 15989729
4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1109901
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-3-carboxamide
CID 4555022

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23824939) is 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(Nc2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is WQRRADIUGRCBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6O/c1-15-22(25(34)33(32(15)2)17-8-4-3-5-9-17)31-24-23(28-16-12-13-18(26)19(27)14-16)29-20-10-6-7-11-21(20)30-24/h3-14H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 491.38 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23824939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).