3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole

C19H17N3O3 — CID 52810459

IUPAC3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESO=[N+]([O-])c1ccc(OCc2nn(-c3ccccc3)c3c2CCC3)cc1
InChIInChI=1S/C19H17N3O3/c23-22(24)15-9-11-16(12-10-15)25-13-18-17-7-4-8-19(17)21(20-18)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2
InChIKeyBBHDPYQNLONSSL-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.85
Rot. Bonds5

About 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole

3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole (PubChem CID 52810459) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
PubChem CID52810459
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESO=[N+]([O-])c1ccc(OCc2nn(-c3ccccc3)c3c2CCC3)cc1
InChIInChI=1S/C19H17N3O3/c23-22(24)15-9-11-16(12-10-15)25-13-18-17-7-4-8-19(17)21(20-18)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2
InChIKeyBBHDPYQNLONSSL-UHFFFAOYSA-N
XLogP3.85
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-1-phenyl-4,5,6,7-tetrahydroindazole
CID 139801411
3-(chloromethyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 14576151
N-[2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methoxy]phenyl]acetamide
CID 126780198
3-methoxy-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methoxy]benzamide
CID 126780664
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole
CID 127256525
(3S,4S)-4-methyl-1-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 122120805
3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 56528673
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485291
2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680891
(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate
CID 97016585
[1-(4-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanol
CID 14576135

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The IUPAC name of 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole (CID 52810459) is 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole.
What is the SMILES notation for 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The canonical SMILES for 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole is O=[N+]([O-])c1ccc(OCc2nn(-c3ccccc3)c3c2CCC3)cc1.
What is the InChIKey of 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The InChIKey is BBHDPYQNLONSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-22(24)15-9-11-16(12-10-15)25-13-18-17-7-4-8-19(17)21(20-18)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2.
What are the key properties of 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole has a molecular weight of 335.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole is sourced from PubChem (CID 52810459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).