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

C29H42N8O4 — CID 145134318

IUPACethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCC.CC.CC.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1
InChIInChI=1S/C23H24N8O4.3C2H6/c1-29-14-19(21(28-29)23(34)35-2)26-22(33)16-5-3-4-15(10-16)12-31-20(32)7-6-18(27-31)17-11-25-30(13-17)9-8-24;3*1-2/h3-7,10-11,13-14H,8-9,12,24H2,1-2H3,(H,26,33);3*1-2H3
InChIKeyHRJRLHUCSNPHJG-UHFFFAOYSA-N
MW566.71 g/mol
LogP3.96
Rot. Bonds8

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

ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 145134318) has the molecular formula C29H42N8O4 and a molecular weight of 566.71 g/mol. Its IUPAC name is ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID145134318
Molecular FormulaC29H42N8O4
Molecular Weight566.71 g/mol
Exact Mass566.33
IUPAC Nameethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCC.CC.CC.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1
InChIInChI=1S/C23H24N8O4.3C2H6/c1-29-14-19(21(28-29)23(34)35-2)26-22(33)16-5-3-4-15(10-16)12-31-20(32)7-6-18(27-31)17-11-25-30(13-17)9-8-24;3*1-2/h3-7,10-11,13-14H,8-9,12,24H2,1-2H3,(H,26,33);3*1-2H3
InChIKeyHRJRLHUCSNPHJG-UHFFFAOYSA-N
XLogP3.96
TPSA151.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-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
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
18-Hydroxy-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 122470009
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
16-Methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 122472072
16-(Oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 122472097
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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 145134318) is ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is CC.CC.CC.COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1.
What is the InChIKey of ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is HRJRLHUCSNPHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O4.3C2H6/c1-29-14-19(21(28-29)23(34)35-2)26-22(33)16-5-3-4-15(10-16)12-31-20(32)7-6-18(27-31)17-11-25-30(13-17)9-8-24;3*1-2/h3-7,10-11,13-14H,8-9,12,24H2,1-2H3,(H,26,33);3*1-2H3.
What are the key properties of ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 566.71 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 145134318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).