methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate

C19H20ClN5O3 — CID 133445021

IUPACmethyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
SMILESCCc1nn(C)cc1CNc1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl
InChIInChI=1S/C19H20ClN5O3/c1-4-14-12(11-24(2)23-14)9-21-15-10-22-25(18(26)17(15)20)16-8-6-5-7-13(16)19(27)28-3/h5-8,10-11,21H,4,9H2,1-3H3
InChIKeyAUPPECUEECABNC-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate

methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate (PubChem CID 133445021) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
PubChem CID133445021
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Namemethyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
SMILESCCc1nn(C)cc1CNc1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl
InChIInChI=1S/C19H20ClN5O3/c1-4-14-12(11-24(2)23-14)9-21-15-10-22-25(18(26)17(15)20)16-8-6-5-7-13(16)19(27)28-3/h5-8,10-11,21H,4,9H2,1-3H3
InChIKeyAUPPECUEECABNC-UHFFFAOYSA-N
XLogP2.58
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
CID 133277487
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
CID 36597870
methyl 2-[5-chloro-6-oxo-4-(pyrazolo[1,5-a]pyrimidin-7-ylmethylamino)pyridazin-1-yl]benzoate
CID 133439833
methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate
CID 115991543
methyl 2-[5-chloro-6-oxo-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridazin-1-yl]benzoate
CID 32802441
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
CID 133439078
methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 97332765
4-chloro-5-[(2-ethylphenyl)methylamino]-2-methylpyridazin-3-one
CID 115644108
4-chloro-3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzamide
CID 115989561
methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 133338729
methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
CID 133357592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate (CID 133445021) is methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate is CCc1nn(C)cc1CNc1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl.
What is the InChIKey of methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate?
The InChIKey is AUPPECUEECABNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-4-14-12(11-24(2)23-14)9-21-15-10-22-25(18(26)17(15)20)16-8-6-5-7-13(16)19(27)28-3/h5-8,10-11,21H,4,9H2,1-3H3.
What are the key properties of methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate?
methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate has a molecular weight of 401.85 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 133445021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).