4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal

C21H16Cl2N4O2 — CID 170949148

IUPAC4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal
SMILESO=CCCC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C21H16Cl2N4O2/c22-15-5-3-13(10-16(15)23)18-12-20(27(26-18)21(29)2-1-9-28)14-4-6-17-19(11-14)25-8-7-24-17/h3-11,20H,1-2,12H2
InChIKeyNQBFWAKBXURNLV-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.59
Rot. Bonds5

About 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal

4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal (PubChem CID 170949148) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal.

Molecular Properties

Compound Name4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal
PubChem CID170949148
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal
SMILESO=CCCC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C21H16Cl2N4O2/c22-15-5-3-13(10-16(15)23)18-12-20(27(26-18)21(29)2-1-9-28)14-4-6-17-19(11-14)25-8-7-24-17/h3-11,20H,1-2,12H2
InChIKeyNQBFWAKBXURNLV-UHFFFAOYSA-N
XLogP4.59
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal with MolForge

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Related Compounds

methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal
CID 170949051
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
4-[5-(3,4-dimethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 16877097
4-oxo-4-[5-(4-phenoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949165
4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42650303
4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949149
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 42649953
4-oxo-4-[5-(4-pyridin-3-ylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949116
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42588804
1-[(3S)-5-(3-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 97092937
1-[(3R)-5-(4-fluorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 42108887
1-[5-(4-methylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42650673

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal?
The IUPAC name of 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal (CID 170949148) is 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal.
What is the SMILES notation for 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal?
The canonical SMILES for 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal is O=CCCC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2nccnc2c1.
What is the InChIKey of 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal?
The InChIKey is NQBFWAKBXURNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c22-15-5-3-13(10-16(15)23)18-12-20(27(26-18)21(29)2-1-9-28)14-4-6-17-19(11-14)25-8-7-24-17/h3-11,20H,1-2,12H2.
What are the key properties of 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal?
4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal has a molecular weight of 427.29 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal is sourced from PubChem (CID 170949148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).