1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C18H13F3N4O2 — CID 3574523

IUPAC1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3cccc(C(F)(F)F)c3)c3c2NCC3)cc1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)12-3-1-2-11(10-12)16-15-8-9-22-17(15)24(23-16)13-4-6-14(7-5-13)25(26)27/h1-7,10,22H,8-9H2
InChIKeyLRWWFJGWDYHISY-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.43
Rot. Bonds3

About 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3574523) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3574523
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3cccc(C(F)(F)F)c3)c3c2NCC3)cc1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)12-3-1-2-11(10-12)16-15-8-9-22-17(15)24(23-16)13-4-6-14(7-5-13)25(26)27/h1-7,10,22H,8-9H2
InChIKeyLRWWFJGWDYHISY-UHFFFAOYSA-N
XLogP4.43
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3574523) is 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is O=[N+]([O-])c1ccc(-n2nc(-c3cccc(C(F)(F)F)c3)c3c2NCC3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is LRWWFJGWDYHISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)12-3-1-2-11(10-12)16-15-8-9-22-17(15)24(23-16)13-4-6-14(7-5-13)25(26)27/h1-7,10,22H,8-9H2.
What are the key properties of 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 374.32 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3574523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).