methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate

C17H19N5O3S — CID 51116481

IUPACmethyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Nc1cnc2c(c1)c(C)nn2C)c1cccs1
InChIInChI=1S/C17H19N5O3S/c1-10-12-7-11(9-18-16(12)22(2)21-10)19-17(24)20-13(8-15(23)25-3)14-5-4-6-26-14/h4-7,9,13H,8H2,1-3H3,(H2,19,20,24)
InChIKeyDMIDAIJUJBKNHW-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.76
Rot. Bonds5

About methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 51116481) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate
PubChem CID51116481
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Namemethyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Nc1cnc2c(c1)c(C)nn2C)c1cccs1
InChIInChI=1S/C17H19N5O3S/c1-10-12-7-11(9-18-16(12)22(2)21-10)19-17(24)20-13(8-15(23)25-3)14-5-4-6-26-14/h4-7,9,13H,8H2,1-3H3,(H2,19,20,24)
InChIKeyDMIDAIJUJBKNHW-UHFFFAOYSA-N
XLogP2.76
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 52501381
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 51082037
(E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 18151319
methyl (3R)-3-[(2-methoxy-3-pyridinyl)carbamoylamino]-3-thiophen-2-ylpropanoate
CID 94172468
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea
CID 87007491
methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate
CID 51115119
3-amino-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]-4-oxobutanoic acid
CID 64896286
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(2-ethoxyphenyl)methyl]urea
CID 146124549
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
CID 71857890
2-amino-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-ethylbutanamide
CID 79809258
methyl 2-[5-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoyl]-2-methoxyphenoxy]acetate
CID 55775470
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)thiophene-3-carboxamide
CID 31520445

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate (CID 51116481) is methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)Nc1cnc2c(c1)c(C)nn2C)c1cccs1.
What is the InChIKey of methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is DMIDAIJUJBKNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-10-12-7-11(9-18-16(12)22(2)21-10)19-17(24)20-13(8-15(23)25-3)14-5-4-6-26-14/h4-7,9,13H,8H2,1-3H3,(H2,19,20,24).
What are the key properties of methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 373.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 51116481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).