methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate

C24H26N8O4 — CID 145134297

IUPACmethyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1N(C)C(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1
InChIInChI=1S/C24H26N8O4/c1-29-15-20(22(28-29)24(35)36-3)30(2)23(34)17-6-4-5-16(11-17)13-32-21(33)8-7-19(27-32)18-12-26-31(14-18)10-9-25/h4-8,11-12,14-15H,9-10,13,25H2,1-3H3
InChIKeyDIXVSAGPBZVPKG-UHFFFAOYSA-N
MW490.52 g/mol
LogP0.91
Rot. Bonds8

About methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate

methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate (PubChem CID 145134297) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate
PubChem CID145134297
Molecular FormulaC24H26N8O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Namemethyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1N(C)C(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1
InChIInChI=1S/C24H26N8O4/c1-29-15-20(22(28-29)24(35)36-3)30(2)23(34)17-6-4-5-16(11-17)13-32-21(33)8-7-19(27-32)18-12-26-31(14-18)10-9-25/h4-8,11-12,14-15H,9-10,13,25H2,1-3H3
InChIKeyDIXVSAGPBZVPKG-UHFFFAOYSA-N
XLogP0.91
TPSA143.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
12-Methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione
CID 122470005
3-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid methyl ester
CID 3185081
US10344025, Example 185
CID 118646627
12-Methyl-21-oxa-1,9,12,13,16,26-hexazatetracyclo[20.3.1.13,7.010,14]heptacosa-3(27),4,6,10,13,22(26),23-heptaene-8,15,25-trione
CID 122447240
12-Methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 122447249
12-(Oxan-4-yl)-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 122470008
12-Tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 122470039
4-[[3-[(3,5-Dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412507
Ethyl 4-[5-methyl-1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate
CID 44456952
ethyl 4-amino-1-benzyl-1H-pyrazole-3-carboxylate
CID 71454704
methyl 5-[2-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]-1H-pyrrole-3-carboxylate
CID 177662174

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate (CID 145134297) is methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1N(C)C(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1.
What is the InChIKey of methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate?
The InChIKey is DIXVSAGPBZVPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-29-15-20(22(28-29)24(35)36-3)30(2)23(34)17-6-4-5-16(11-17)13-32-21(33)8-7-19(27-32)18-12-26-31(14-18)10-9-25/h4-8,11-12,14-15H,9-10,13,25H2,1-3H3.
What are the key properties of methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate?
methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]-methylamino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 145134297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).