6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride

C19H22Cl3N5O3 — CID 19068890

IUPAC6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
SMILESCl.O=c1[nH]c2cc(Cl)c(Cl)c(Cn3cc(CCCN4CCOCC4)cn3)c2[nH]c1=O
InChIInChI=1S/C19H21Cl2N5O3.ClH/c20-14-8-15-17(24-19(28)18(27)23-15)13(16(14)21)11-26-10-12(9-22-26)2-1-3-25-4-6-29-7-5-25;/h8-10H,1-7,11H2,(H,23,27)(H,24,28);1H
InChIKeyPOVARRCZAWEVSI-UHFFFAOYSA-N
MW474.78 g/mol
LogP2.45
Rot. Bonds6

About 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride

6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride (PubChem CID 19068890) has the molecular formula C19H22Cl3N5O3 and a molecular weight of 474.78 g/mol. Its IUPAC name is 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride.

Molecular Properties

Compound Name6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
PubChem CID19068890
Molecular FormulaC19H22Cl3N5O3
Molecular Weight474.78 g/mol
Exact Mass473.08
IUPAC Name6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
SMILESCl.O=c1[nH]c2cc(Cl)c(Cl)c(Cn3cc(CCCN4CCOCC4)cn3)c2[nH]c1=O
InChIInChI=1S/C19H21Cl2N5O3.ClH/c20-14-8-15-17(24-19(28)18(27)23-15)13(16(14)21)11-26-10-12(9-22-26)2-1-3-25-4-6-29-7-5-25;/h8-10H,1-7,11H2,(H,23,27)(H,24,28);1H
InChIKeyPOVARRCZAWEVSI-UHFFFAOYSA-N
XLogP2.45
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.78
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
6,7-Dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 139251850
6,7-Dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 23224989
5-[[4-[2-(Benzylamino)ethyl]pyrazol-1-yl]methyl]-6,7-dichloro-1,4-dihydroquinoxaline-2,3-dione
CID 141916833
6,7-Dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 19068891
6,7-Dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione
CID 23224990
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542330

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The IUPAC name of 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride (CID 19068890) is 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride.
What is the SMILES notation for 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The canonical SMILES for 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride is Cl.O=c1[nH]c2cc(Cl)c(Cl)c(Cn3cc(CCCN4CCOCC4)cn3)c2[nH]c1=O.
What is the InChIKey of 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The InChIKey is POVARRCZAWEVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O3.ClH/c20-14-8-15-17(24-19(28)18(27)23-15)13(16(14)21)11-26-10-12(9-22-26)2-1-3-25-4-6-29-7-5-25;/h8-10H,1-7,11H2,(H,23,27)(H,24,28);1H.
What are the key properties of 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride has a molecular weight of 474.78 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride is sourced from PubChem (CID 19068890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).