ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate

C21H20N4O3 — CID 86271931

IUPACethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(-c4cc(C)[nH]n4)cc3)[nH]c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H20N4O3/c1-4-28-21(27)17-10-15-18(20(26)23-17)12(3)22-19(15)14-7-5-13(6-8-14)16-9-11(2)24-25-16/h5-10,22H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyRGVYZYQUVDHGLD-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.71
Rot. Bonds4

About ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate

ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate (PubChem CID 86271931) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
PubChem CID86271931
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(-c4cc(C)[nH]n4)cc3)[nH]c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H20N4O3/c1-4-28-21(27)17-10-15-18(20(26)23-17)12(3)22-19(15)14-7-5-13(6-8-14)16-9-11(2)24-25-16/h5-10,22H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyRGVYZYQUVDHGLD-UHFFFAOYSA-N
XLogP3.71
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 75357938
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diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945
methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
CID 21023715
ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
CID 86270530
ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
CID 14027810
ethyl 5-ethyl-1-oxo-2H-2,7-naphthyridine-3-carboxylate
CID 134913204
ethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
CID 165461517
ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate
CID 75357944
ethyl 3-[4-[(4-methylbenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56675418
ethyl 3-(2-methylpyrimidin-5-yl)-1H-pyrazole-5-carboxylate
CID 135319051

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate (CID 86271931) is ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate is CCOC(=O)c1cc2c(-c3ccc(-c4cc(C)[nH]n4)cc3)[nH]c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is RGVYZYQUVDHGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-4-28-21(27)17-10-15-18(20(26)23-17)12(3)22-19(15)14-7-5-13(6-8-14)16-9-11(2)24-25-16/h5-10,22H,4H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 86271931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).