(7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine

C26H22N6O4 — CID 1422914

IUPAC(7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine
SMILESCc1nn(-c2ccccc2)c2c1N=C(c1ccc([N+](=O)[O-])cc1)C[C@](C)(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C26H22N6O4/c1-17-24-25(30(29-17)20-6-4-3-5-7-20)28-26(2,19-10-14-22(15-11-19)32(35)36)16-23(27-24)18-8-12-21(13-9-18)31(33)34/h3-15,28H,16H2,1-2H3/t26-/m1/s1
InChIKeyABPVUVKCKCGNSY-AREMUKBSSA-N
MW482.50 g/mol
LogP5.85
Rot. Bonds5

About (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine

(7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine (PubChem CID 1422914) has the molecular formula C26H22N6O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine.

Molecular Properties

Compound Name(7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine
PubChem CID1422914
Molecular FormulaC26H22N6O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name(7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine
SMILESCc1nn(-c2ccccc2)c2c1N=C(c1ccc([N+](=O)[O-])cc1)C[C@](C)(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C26H22N6O4/c1-17-24-25(30(29-17)20-6-4-3-5-7-20)28-26(2,19-10-14-22(15-11-19)32(35)36)16-23(27-24)18-8-12-21(13-9-18)31(33)34/h3-15,28H,16H2,1-2H3/t26-/m1/s1
InChIKeyABPVUVKCKCGNSY-AREMUKBSSA-N
XLogP5.85
TPSA128.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
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

3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine
CID 1263645
(5-methyl-4-nitro-1H-pyrazol-3-yl)-p-cumenyl-amine
CID 3845662
5-(2-Aminoanilino)-1,3-diphenylpyrazole
CID 2416350
N2-[2-(4-methylphenyl)-5-phenyl-3-pyrazolyl]benzene-1,2-diamine
CID 2423952
N-(4-nitrocinnamoyl)-1,3-diphenyl-5-amino-1H-pyrazole
CID 11531647
3-methyl-1-(3-nitrophenyl)-4-phenyl-1H-pyrazol-5-ylamine
CID 2766587
6-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(p-tolyl)pyridazin-3-amine (5d)
CID 126842786
6-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethylphenyl)pyridazin-3-amine (5e)
CID 126842787
6-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3,5-dimethylphenyl)pyridazin-3-amine (5f)
CID 126842788
(Z)-3-methyl-4-(2-(4-methyl-3-nitrophenyl)hydrazono)-1-phenyl-1H-pyrazol-5(4H)-imine
CID 1536740
1-(4-nitrophenyl)-3-phenyl-1H-pyrazol-5-amine
CID 880881
3-Methyl-1,5-diphenyl-1,6,7,8-tetrahydropyrazolo(3,4-b)(1,4)diazepine
CID 135513864

Frequently Asked Questions

What is the IUPAC name of (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine?
The IUPAC name of (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine (CID 1422914) is (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine.
What is the SMILES notation for (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine?
The canonical SMILES for (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine is Cc1nn(-c2ccccc2)c2c1N=C(c1ccc([N+](=O)[O-])cc1)C[C@](C)(c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine?
The InChIKey is ABPVUVKCKCGNSY-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22N6O4/c1-17-24-25(30(29-17)20-6-4-3-5-7-20)28-26(2,19-10-14-22(15-11-19)32(35)36)16-23(27-24)18-8-12-21(13-9-18)31(33)34/h3-15,28H,16H2,1-2H3/t26-/m1/s1.
What are the key properties of (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine?
(7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine has a molecular weight of 482.50 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3,7-dimethyl-5,7-bis(4-nitrophenyl)-1-phenyl-6,8-dihydropyrazolo[4,5-b][1,4]diazepine is sourced from PubChem (CID 1422914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).