methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate

C24H23N5O4 — CID 20919683

IUPACmethyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C24H23N5O4/c1-14-20-15(2)28(17-10-6-5-7-11-17)27-21(20)23(31)29(26-14)16(3)22(30)25-19-13-9-8-12-18(19)24(32)33-4/h5-13,16H,1-4H3,(H,25,30)
InChIKeyVYKUKCYBGILKIB-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate

methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate (PubChem CID 20919683) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
PubChem CID20919683
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Namemethyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C24H23N5O4/c1-14-20-15(2)28(17-10-6-5-7-11-17)27-21(20)23(31)29(26-14)16(3)22(30)25-19-13-9-8-12-18(19)24(32)33-4/h5-13,16H,1-4H3,(H,25,30)
InChIKeyVYKUKCYBGILKIB-UHFFFAOYSA-N
XLogP3.19
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-({[(1,3,5-trimethyl-1H-pyrazol-4-YL)methyl]carbamoyl}amino)benzoate
CID 16193478
2-[[[(1-Ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-oxomethyl]amino]benzoic acid methyl ester
CID 16193479
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
N-(2-(4-((Benzyloxycarbonyl)amino)-1-piperidinyl)-ethyl)-1-isopropylindazole-3-carboxamide Oxalate
CID 11798310
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
methyl 2-({[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetyl}amino)benzoate
CID 645386
2-[2-(4-Oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetylamino]-benzoic acid methyl ester
CID 650943
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2126247
methyl 5-({[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}amino)-2-morpholinobenzoate
CID 2809860
3-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid methyl ester
CID 3185081
methyl 2-{[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)acetyl]amino}benzoate
CID 5308797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate (CID 20919683) is methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O.
What is the InChIKey of methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate?
The InChIKey is VYKUKCYBGILKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-14-20-15(2)28(17-10-6-5-7-11-17)27-21(20)23(31)29(26-14)16(3)22(30)25-19-13-9-8-12-18(19)24(32)33-4/h5-13,16H,1-4H3,(H,25,30).
What are the key properties of methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate?
methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate has a molecular weight of 445.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate is sourced from PubChem (CID 20919683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).