(4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C15H14F2N4O3 — CID 136766781

IUPAC(4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(F)c(F)c1
InChIInChI=1S/C15H14F2N4O3/c1-7(2)20-14-9(6-18-20)12(13(21(23)24)15(22)19-14)8-3-4-10(16)11(17)5-8/h3-7,12-13H,1-2H3,(H,19,22)/t12-,13-/m1/s1
InChIKeyNVGXCEDMBWDLAC-CHWSQXEVSA-N
MW336.30 g/mol
LogP2.47
Rot. Bonds3

About (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136766781) has the molecular formula C15H14F2N4O3 and a molecular weight of 336.30 g/mol. Its IUPAC name is (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136766781
Molecular FormulaC15H14F2N4O3
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name(4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(F)c(F)c1
InChIInChI=1S/C15H14F2N4O3/c1-7(2)20-14-9(6-18-20)12(13(21(23)24)15(22)19-14)8-3-4-10(16)11(17)5-8/h3-7,12-13H,1-2H3,(H,19,22)/t12-,13-/m1/s1
InChIKeyNVGXCEDMBWDLAC-CHWSQXEVSA-N
XLogP2.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136766781) is (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(F)c(F)c1.
What is the InChIKey of (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NVGXCEDMBWDLAC-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H14F2N4O3/c1-7(2)20-14-9(6-18-20)12(13(21(23)24)15(22)19-14)8-3-4-10(16)11(17)5-8/h3-7,12-13H,1-2H3,(H,19,22)/t12-,13-/m1/s1.
What are the key properties of (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 336.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136766781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).