1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one

C23H25N7O — CID 142494283

IUPAC1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCN1CCN(c2ccc(Nc3nc4ccc(-c5cn[nH]c5)cc4n(C)c3=O)cc2)CC1
InChIInChI=1S/C23H25N7O/c1-28-9-11-30(12-10-28)19-6-4-18(5-7-19)26-22-23(31)29(2)21-13-16(3-8-20(21)27-22)17-14-24-25-15-17/h3-8,13-15H,9-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyDDQKCKAISHXXAC-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.82
Rot. Bonds4

About 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one

1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one (PubChem CID 142494283) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
PubChem CID142494283
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCN1CCN(c2ccc(Nc3nc4ccc(-c5cn[nH]c5)cc4n(C)c3=O)cc2)CC1
InChIInChI=1S/C23H25N7O/c1-28-9-11-30(12-10-28)19-6-4-18(5-7-19)26-22-23(31)29(2)21-13-16(3-8-20(21)27-22)17-14-24-25-15-17/h3-8,13-15H,9-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyDDQKCKAISHXXAC-UHFFFAOYSA-N
XLogP2.82
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494295
8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494302
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 70934521
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 168990717
5-chloro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one;6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one;8-chloro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one;1-methyl-3-[3-(4-methylsulfonylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one;1-methyl-3-(4-piperazin-1-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one;1-methyl-3-(4-piperidin-1-ylsulfonylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 160734569
6-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 146479547
4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinoline
CID 22032346
methane;4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline
CID 161469747
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
CID 142494282
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one (CID 142494283) is 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one.
What is the SMILES notation for 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The canonical SMILES for 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one is CN1CCN(c2ccc(Nc3nc4ccc(-c5cn[nH]c5)cc4n(C)c3=O)cc2)CC1.
What is the InChIKey of 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The InChIKey is DDQKCKAISHXXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-28-9-11-30(12-10-28)19-6-4-18(5-7-19)26-22-23(31)29(2)21-13-16(3-8-20(21)27-22)17-14-24-25-15-17/h3-8,13-15H,9-12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one has a molecular weight of 415.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one is sourced from PubChem (CID 142494283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).