[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C23H21N5O4S — CID 42970739

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C23H21N5O4S/c1-13-19-16(22(30)32-14(2)21(29)26-23(31)24-3)12-17(18-10-7-11-33-18)25-20(19)28(27-13)15-8-5-4-6-9-15/h4-12,14H,1-3H3,(H2,24,26,29,31)
InChIKeyHYLMWRGQTJDPOS-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.46
Rot. Bonds5

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42970739) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID42970739
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C23H21N5O4S/c1-13-19-16(22(30)32-14(2)21(29)26-23(31)24-3)12-17(18-10-7-11-33-18)25-20(19)28(27-13)15-8-5-4-6-9-15/h4-12,14H,1-3H3,(H2,24,26,29,31)
InChIKeyHYLMWRGQTJDPOS-UHFFFAOYSA-N
XLogP3.46
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42898574
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693995
[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 4543520
[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2607247
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43051337
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 18147237
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519528
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557154
[(1S)-2-oxocyclohexyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2407842
N-[4-(difluoromethoxy)phenyl]-3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 2469100
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 5014535
phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509925

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 42970739) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is HYLMWRGQTJDPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-13-19-16(22(30)32-14(2)21(29)26-23(31)24-3)12-17(18-10-7-11-33-18)25-20(19)28(27-13)15-8-5-4-6-9-15/h4-12,14H,1-3H3,(H2,24,26,29,31).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42970739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).