(6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole

C21H21N3O3 — CID 165005021

IUPAC(6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESCOc1cc(C)cc([C@H]2CCc3c(-c4ccccc4[N+](=O)[O-])n[nH]c3C2)c1
InChIInChI=1S/C21H21N3O3/c1-13-9-15(11-16(10-13)27-2)14-7-8-17-19(12-14)22-23-21(17)18-5-3-4-6-20(18)24(25)26/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyLUXBHQKJNOGHIL-AWEZNQCLSA-N
MW363.42 g/mol
LogP4.57
Rot. Bonds4

About (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole

(6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 165005021) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name(6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID165005021
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESCOc1cc(C)cc([C@H]2CCc3c(-c4ccccc4[N+](=O)[O-])n[nH]c3C2)c1
InChIInChI=1S/C21H21N3O3/c1-13-9-15(11-16(10-13)27-2)14-7-8-17-19(12-14)22-23-21(17)18-5-3-4-6-20(18)24(25)26/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyLUXBHQKJNOGHIL-AWEZNQCLSA-N
XLogP4.57
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-methoxyphenyl)-5-(2-nitrophenyl)-1H-pyrazole
CID 71743082
3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110539798
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione
CID 70907539
(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287452
3-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 82301056
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid
CID 23153898
3-(4-methoxy-2-nitrophenyl)-1H-indazol-4-amine
CID 39219484
2-amino-4-(2-nitrophenyl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293332

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole (CID 165005021) is (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole is COc1cc(C)cc([C@H]2CCc3c(-c4ccccc4[N+](=O)[O-])n[nH]c3C2)c1.
What is the InChIKey of (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is LUXBHQKJNOGHIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-9-15(11-16(10-13)27-2)14-7-8-17-19(12-14)22-23-21(17)18-5-3-4-6-20(18)24(25)26/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole?
(6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 363.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 165005021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).