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

C18H12BrClF3N3 — CID 4013665

IUPAC1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccc(Cl)c(-c2nn(-c3ccccc3Br)c3c2CCN3)c1
InChIInChI=1S/C18H12BrClF3N3/c19-13-3-1-2-4-15(13)26-17-11(7-8-24-17)16(25-26)12-9-10(18(21,22)23)5-6-14(12)20/h1-6,9,24H,7-8H2
InChIKeyYFWQXQATAGCCKE-UHFFFAOYSA-N
MW442.67 g/mol
LogP5.94
Rot. Bonds2

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

1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4013665) has the molecular formula C18H12BrClF3N3 and a molecular weight of 442.67 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4013665
Molecular FormulaC18H12BrClF3N3
Molecular Weight442.67 g/mol
Exact Mass440.99
IUPAC Name1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccc(Cl)c(-c2nn(-c3ccccc3Br)c3c2CCN3)c1
InChIInChI=1S/C18H12BrClF3N3/c19-13-3-1-2-4-15(13)26-17-11(7-8-24-17)16(25-26)12-9-10(18(21,22)23)5-6-14(12)20/h1-6,9,24H,7-8H2
InChIKeyYFWQXQATAGCCKE-UHFFFAOYSA-N
XLogP5.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4013665) is 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1ccc(Cl)c(-c2nn(-c3ccccc3Br)c3c2CCN3)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is YFWQXQATAGCCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3N3/c19-13-3-1-2-4-15(13)26-17-11(7-8-24-17)16(25-26)12-9-10(18(21,22)23)5-6-14(12)20/h1-6,9,24H,7-8H2.
What are the key properties of 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 442.67 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4013665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).