ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

C29H39N7O3 — CID 145134305

IUPACethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCC.CC.CNCc1cncc(C2=NN(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)CC=C2)c1
InChIInChI=1S/C25H27N7O3.2C2H6/c1-26-12-18-11-20(14-27-13-18)21-8-5-9-32(29-21)15-17-6-4-7-19(10-17)24(33)28-22-16-31(2)30-23(22)25(34)35-3;2*1-2/h4-8,10-11,13-14,16,26H,9,12,15H2,1-3H3,(H,28,33);2*1-2H3
InChIKeyAQIGSHJMXNWEFF-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.40
Rot. Bonds8

About ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 145134305) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
PubChem CID145134305
Molecular FormulaC29H39N7O3
Molecular Weight533.68 g/mol
Exact Mass533.31
IUPAC Nameethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCC.CC.CNCc1cncc(C2=NN(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)CC=C2)c1
InChIInChI=1S/C25H27N7O3.2C2H6/c1-26-12-18-11-20(14-27-13-18)21-8-5-9-32(29-21)15-17-6-4-7-19(10-17)24(33)28-22-16-31(2)30-23(22)25(34)35-3;2*1-2/h4-8,10-11,13-14,16,26H,9,12,15H2,1-3H3,(H,28,33);2*1-2H3
InChIKeyAQIGSHJMXNWEFF-UHFFFAOYSA-N
XLogP4.40
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate with MolForge

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Related Compounds

Methyl 6-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24792048
US10889564, Example 9
CID 24794002
Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
US11180484, Example 28
CID 139301835
US11180484, Example 27
CID 139301864
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 73437699
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,3-difluorophenyl)-5-fluoropicolinamide
CID 73438413
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,5-difluorophenyl)-5-fluoropicolinamide
CID 86713895
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
3-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid methyl ester
CID 3185081
4-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid ethyl ester
CID 3185082
Ethyl 3-[(pyrazolo[1,5-a]pyridin-2-ylcarbonyl)amino]benzoate
CID 16024845

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The IUPAC name of ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 145134305) is ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is CC.CC.CNCc1cncc(C2=NN(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)CC=C2)c1.
What is the InChIKey of ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is AQIGSHJMXNWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3.2C2H6/c1-26-12-18-11-20(14-27-13-18)21-8-5-9-32(29-21)15-17-6-4-7-19(10-17)24(33)28-22-16-31(2)30-23(22)25(34)35-3;2*1-2/h4-8,10-11,13-14,16,26H,9,12,15H2,1-3H3,(H,28,33);2*1-2H3.
What are the key properties of ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 533.68 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-methyl-4-[[3-[[6-[5-(methylaminomethyl)-3-pyridinyl]-3H-pyridazin-2-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 145134305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).