3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one

C22H26N6O6S — CID 159613667

IUPAC3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one
SMILESCn1ccc(CC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cc([N+](=O)[O-])nc32)n1
InChIInChI=1S/C22H26N6O6S/c1-26-7-4-15(25-26)11-19(29)18(10-14-5-8-34-9-6-14)27-22-17(13-23-27)20(12-21(24-22)28(30)31)35(32,33)16-2-3-16/h4,7,12-14,16,18H,2-3,5-6,8-11H2,1H3
InChIKeyVDFGKYUIFZVANX-UHFFFAOYSA-N
MW502.55 g/mol
LogP2.18
Rot. Bonds9

About 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one

3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 159613667) has the molecular formula C22H26N6O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one
PubChem CID159613667
Molecular FormulaC22H26N6O6S
Molecular Weight502.55 g/mol
Exact Mass502.16
IUPAC Name3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one
SMILESCn1ccc(CC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cc([N+](=O)[O-])nc32)n1
InChIInChI=1S/C22H26N6O6S/c1-26-7-4-15(25-26)11-19(29)18(10-14-5-8-34-9-6-14)27-22-17(13-23-27)20(12-21(24-22)28(30)31)35(32,33)16-2-3-16/h4,7,12-14,16,18H,2-3,5-6,8-11H2,1H3
InChIKeyVDFGKYUIFZVANX-UHFFFAOYSA-N
XLogP2.18
TPSA152.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

(2R)-2-(6-cyano-4-cyclopropylsulfonylindazol-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 67490060
6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile
CID 161437252
3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 162081657
(3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 158776974
3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 157477587
2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 143895903
methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate
CID 70660422
(3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one
CID 157422734
2-(1-methylpyrazol-3-yl)-1-(oxolan-3-yl)ethanone
CID 82868765
7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
CID 123234551
(2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 87420187
(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 56968094

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one (CID 159613667) is 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one is Cn1ccc(CC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cc([N+](=O)[O-])nc32)n1.
What is the InChIKey of 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is VDFGKYUIFZVANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O6S/c1-26-7-4-15(25-26)11-19(29)18(10-14-5-8-34-9-6-14)27-22-17(13-23-27)20(12-21(24-22)28(30)31)35(32,33)16-2-3-16/h4,7,12-14,16,18H,2-3,5-6,8-11H2,1H3.
What are the key properties of 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one?
3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 502.55 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 159613667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).