(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one

C24H21N3O4 — CID 27878902

IUPAC(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one
SMILESCc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C24H21N3O4/c1-15-21-22(17-9-5-10-18(13-17)27(29)30)23-19(28)11-6-12-20(23)31-24(21)26(25-15)14-16-7-3-2-4-8-16/h2-5,7-10,13,22H,6,11-12,14H2,1H3/t22-/m1/s1
InChIKeyGSCSHJDQQYQQTD-JOCHJYFZSA-N
MW415.45 g/mol
LogP4.68
Rot. Bonds4

About (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one

(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one (PubChem CID 27878902) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one.

Molecular Properties

Compound Name(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one
PubChem CID27878902
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one
SMILESCc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C24H21N3O4/c1-15-21-22(17-9-5-10-18(13-17)27(29)30)23-19(28)11-6-12-20(23)31-24(21)26(25-15)14-16-7-3-2-4-8-16/h2-5,7-10,13,22H,6,11-12,14H2,1H3/t22-/m1/s1
InChIKeyGSCSHJDQQYQQTD-JOCHJYFZSA-N
XLogP4.68
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
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'}

Analyze (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one with MolForge

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Related Compounds

(4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
CID 27879217
11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one
CID 102421049
6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
CID 132574975
ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 139226206
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 21237263
(4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139352
9-(3-nitrophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600758
5-(3-nitrophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51045352
4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione
CID 21237255
(5S)-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768400
3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
CID 10424814

Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one?
The IUPAC name of (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one (CID 27878902) is (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one.
What is the SMILES notation for (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one?
The canonical SMILES for (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one is Cc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O2.
What is the InChIKey of (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one?
The InChIKey is GSCSHJDQQYQQTD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-15-21-22(17-9-5-10-18(13-17)27(29)30)23-19(28)11-6-12-20(23)31-24(21)26(25-15)14-16-7-3-2-4-8-16/h2-5,7-10,13,22H,6,11-12,14H2,1H3/t22-/m1/s1.
What are the key properties of (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one?
(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one has a molecular weight of 415.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one is sourced from PubChem (CID 27878902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).