3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide

C20H19N5O2S — CID 136752394

IUPAC3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
SMILESC[C@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccs1
InChIInChI=1S/C20H19N5O2S/c1-13(16-8-5-11-28-16)22-18(26)10-9-17-23-19-15(20(27)24-17)12-21-25(19)14-6-3-2-4-7-14/h2-8,11-13H,9-10H2,1H3,(H,22,26)(H,23,24,27)/t13-/m0/s1
InChIKeyMKGPVODTQUTBEX-ZDUSSCGKSA-N
MW393.47 g/mol
LogP2.98
Rot. Bonds6

About 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide

3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide (PubChem CID 136752394) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide.

Molecular Properties

Compound Name3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
PubChem CID136752394
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
SMILESC[C@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccs1
InChIInChI=1S/C20H19N5O2S/c1-13(16-8-5-11-28-16)22-18(26)10-9-17-23-19-15(20(27)24-17)12-21-25(19)14-6-3-2-4-7-14/h2-8,11-13H,9-10H2,1H3,(H,22,26)(H,23,24,27)/t13-/m0/s1
InChIKeyMKGPVODTQUTBEX-ZDUSSCGKSA-N
XLogP2.98
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 135623473
N-[1-[1-(hydroxymethyl)cyclopropyl]ethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167798230
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
N-[2-(dimethylamino)-2-oxoethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135733150
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(2S)-2-phenylbutyl]propanamide
CID 135733152
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate
CID 135739478
N-[[1-(dimethylamino)cyclopropyl]methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167987283
N-[3-(dimethylamino)propyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 154799502
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135886837
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135616528
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135623477
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 135881413

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide?
The IUPAC name of 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide (CID 136752394) is 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide.
What is the SMILES notation for 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide?
The canonical SMILES for 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide is C[C@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccs1.
What is the InChIKey of 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide?
The InChIKey is MKGPVODTQUTBEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13(16-8-5-11-28-16)22-18(26)10-9-17-23-19-15(20(27)24-17)12-21-25(19)14-6-3-2-4-7-14/h2-8,11-13H,9-10H2,1H3,(H,22,26)(H,23,24,27)/t13-/m0/s1.
What are the key properties of 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide?
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide has a molecular weight of 393.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide is sourced from PubChem (CID 136752394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).