5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C13H14N4O3S — CID 135636822

IUPAC5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)n1ncc2c1NC(=O)C([N+](=O)[O-])C2c1cccs1
InChIInChI=1S/C13H14N4O3S/c1-7(2)16-12-8(6-14-16)10(9-4-3-5-21-9)11(17(19)20)13(18)15-12/h3-7,10-11H,1-2H3,(H,15,18)
InChIKeyHZEDTOUNWKXFPZ-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.25
Rot. Bonds3

About 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135636822) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135636822
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)n1ncc2c1NC(=O)C([N+](=O)[O-])C2c1cccs1
InChIInChI=1S/C13H14N4O3S/c1-7(2)16-12-8(6-14-16)10(9-4-3-5-21-9)11(17(19)20)13(18)15-12/h3-7,10-11H,1-2H3,(H,15,18)
InChIKeyHZEDTOUNWKXFPZ-UHFFFAOYSA-N
XLogP2.25
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136766757
(4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136766751
1-tert-butyl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632728
(4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 98085275
(4R)-1-cyclopentyl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826183
(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one
CID 704705
(4R)-4-(2-chloro-6-fluorophenyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800439
(4S)-4-(3-methoxyphenyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887725
(4R)-1-propan-2-yl-4-(2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826011
1-methyl-3-[(4R)-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]quinolin-2-one
CID 136887647
4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635452
4-(1-ethyl-5-methylpyrazol-4-yl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632796

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135636822) is 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CC(C)n1ncc2c1NC(=O)C([N+](=O)[O-])C2c1cccs1.
What is the InChIKey of 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HZEDTOUNWKXFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7(2)16-12-8(6-14-16)10(9-4-3-5-21-9)11(17(19)20)13(18)15-12/h3-7,10-11H,1-2H3,(H,15,18).
What are the key properties of 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 306.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135636822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).