5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole

C31H25N3O2 — CID 101023359

IUPAC5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(C2C=C(CC3C=C(c4ccccc4)c4ccccc43)N(c3ccccc3)N2)cc1
InChIInChI=1S/C31H25N3O2/c35-34(36)26-17-15-23(16-18-26)31-21-27(33(32-31)25-11-5-2-6-12-25)19-24-20-30(22-9-3-1-4-10-22)29-14-8-7-13-28(24)29/h1-18,20-21,24,31-32H,19H2
InChIKeyNFMAEJSMMRMQHE-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.16
Rot. Bonds6

About 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole

5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole (PubChem CID 101023359) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole
PubChem CID101023359
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(C2C=C(CC3C=C(c4ccccc4)c4ccccc43)N(c3ccccc3)N2)cc1
InChIInChI=1S/C31H25N3O2/c35-34(36)26-17-15-23(16-18-26)31-21-27(33(32-31)25-11-5-2-6-12-25)19-24-20-30(22-9-3-1-4-10-22)29-14-8-7-13-28(24)29/h1-18,20-21,24,31-32H,19H2
InChIKeyNFMAEJSMMRMQHE-UHFFFAOYSA-N
XLogP7.16
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.16
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

6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
2-(4-nitrophenyl)-4-phenyl-1,2-dihydroquinazoline
CID 132933614
2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one
CID 10064157
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
(3S)-3-(4-nitrophenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-1,3-dihydropyrazole
CID 2316253
(4S)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229997
(3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896752
6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
CID 13197683
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
5-methyl-4-nitro-2-(4-nitrophenyl)pyrazolidin-3-one;1-oxido-4-phenylpyridin-1-ium
CID 44887364
CID 87518738
CID 87518738

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole?
The IUPAC name of 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole (CID 101023359) is 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole.
What is the SMILES notation for 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole?
The canonical SMILES for 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole is O=[N+]([O-])c1ccc(C2C=C(CC3C=C(c4ccccc4)c4ccccc43)N(c3ccccc3)N2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole?
The InChIKey is NFMAEJSMMRMQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c35-34(36)26-17-15-23(16-18-26)31-21-27(33(32-31)25-11-5-2-6-12-25)19-24-20-30(22-9-3-1-4-10-22)29-14-8-7-13-28(24)29/h1-18,20-21,24,31-32H,19H2.
What are the key properties of 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole?
5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole has a molecular weight of 471.56 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-phenyl-3-[(3-phenyl-1H-inden-1-yl)methyl]-1,5-dihydropyrazole is sourced from PubChem (CID 101023359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).