6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione

C19H23Cl2N5O2 — CID 23224990

IUPAC6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCCC(C)(C)NCCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cccn1
InChIInChI=1S/C19H23Cl2N5O2/c1-4-19(2,3)22-8-6-13(26-9-5-7-23-26)14-15(21)11(20)10-12-16(14)25-18(28)17(27)24-12/h5,7,9-10,13,22H,4,6,8H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyVTKYNHDXVAWPBZ-UHFFFAOYSA-N
MW424.33 g/mol
LogP3.48
Rot. Bonds7

About 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione

6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 23224990) has the molecular formula C19H23Cl2N5O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID23224990
Molecular FormulaC19H23Cl2N5O2
Molecular Weight424.33 g/mol
Exact Mass423.12
IUPAC Name6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCCC(C)(C)NCCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cccn1
InChIInChI=1S/C19H23Cl2N5O2/c1-4-19(2,3)22-8-6-13(26-9-5-7-23-26)14-15(21)11(20)10-12-16(14)25-18(28)17(27)24-12/h5,7,9-10,13,22H,4,6,8H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyVTKYNHDXVAWPBZ-UHFFFAOYSA-N
XLogP3.48
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-Dichloro-5-[1-(triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10640850
6,7-Dichloro-5-(triazol-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10733850
6,7-Dichloro-5-(pyrazol-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10733779
6,7-Dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10764775
6,7-Dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10844290
N-(3-chloro-2-methylphenyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
CID 20892444
6,7-Dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 139251850
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
CID 55629878
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 60501720
6,7-Dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 19068890
7-chloro-5-(2-methylpyrazol-3-yl)spiro[1H-1,4-benzodiazepine-3,4'-piperidine]-2-one
CID 20214886
6,7-Dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 23224989

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione (CID 23224990) is 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione is CCC(C)(C)NCCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cccn1.
What is the InChIKey of 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is VTKYNHDXVAWPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5O2/c1-4-19(2,3)22-8-6-13(26-9-5-7-23-26)14-15(21)11(20)10-12-16(14)25-18(28)17(27)24-12/h5,7,9-10,13,22H,4,6,8H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 424.33 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 23224990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).