4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one

C28H20N4O4S — CID 139223060

IUPAC4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c2ncc(C3=C(Sc4ccccc4)C(=O)OC4C=CC=CC34)cc12
InChIInChI=1S/C28H20N4O4S/c1-17-23-14-18(16-29-27(23)31(30-17)19-8-7-9-20(15-19)32(34)35)25-22-12-5-6-13-24(22)36-28(33)26(25)37-21-10-3-2-4-11-21/h2-16,22,24H,1H3
InChIKeyPUCWDRKWYXHHSA-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.81
Rot. Bonds5

About 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one

4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one (PubChem CID 139223060) has the molecular formula C28H20N4O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one
PubChem CID139223060
Molecular FormulaC28H20N4O4S
Molecular Weight508.56 g/mol
Exact Mass508.12
IUPAC Name4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c2ncc(C3=C(Sc4ccccc4)C(=O)OC4C=CC=CC34)cc12
InChIInChI=1S/C28H20N4O4S/c1-17-23-14-18(16-29-27(23)31(30-17)19-8-7-9-20(15-19)32(34)35)25-22-12-5-6-13-24(22)36-28(33)26(25)37-21-10-3-2-4-11-21/h2-16,22,24H,1H3
InChIKeyPUCWDRKWYXHHSA-UHFFFAOYSA-N
XLogP5.81
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2-hydroxyphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 139223049
(2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 139223051
4-methoxy-3-methyl-1-(3-nitrophenyl)pyrazolo[3,4-b]quinoline
CID 124925417
6-methyl-4-(3-nitrophenyl)pyrazolo[3,4-c][1,2,5]oxadiazole
CID 11086031
6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859945
5-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 167804875
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592611
6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516933
3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 5173326
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one?
The IUPAC name of 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one (CID 139223060) is 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one?
The canonical SMILES for 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one is Cc1nn(-c2cccc([N+](=O)[O-])c2)c2ncc(C3=C(Sc4ccccc4)C(=O)OC4C=CC=CC34)cc12.
What is the InChIKey of 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one?
The InChIKey is PUCWDRKWYXHHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O4S/c1-17-23-14-18(16-29-27(23)31(30-17)19-8-7-9-20(15-19)32(34)35)25-22-12-5-6-13-24(22)36-28(33)26(25)37-21-10-3-2-4-11-21/h2-16,22,24H,1H3.
What are the key properties of 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one?
4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one has a molecular weight of 508.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 139223060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).