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

C17H12BrClFN3 — CID 5027276

IUPAC1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCN3)c(Cl)c1
InChIInChI=1S/C17H12BrClFN3/c18-10-2-1-3-12(8-10)23-17-14(6-7-21-17)16(22-23)13-5-4-11(20)9-15(13)19/h1-5,8-9,21H,6-7H2
InChIKeyCVZXPUSMMWVOEF-UHFFFAOYSA-N
MW392.66 g/mol
LogP5.06
Rot. Bonds2

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

1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 5027276) has the molecular formula C17H12BrClFN3 and a molecular weight of 392.66 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID5027276
Molecular FormulaC17H12BrClFN3
Molecular Weight392.66 g/mol
Exact Mass390.99
IUPAC Name1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCN3)c(Cl)c1
InChIInChI=1S/C17H12BrClFN3/c18-10-2-1-3-12(8-10)23-17-14(6-7-21-17)16(22-23)13-5-4-11(20)9-15(13)19/h1-5,8-9,21H,6-7H2
InChIKeyCVZXPUSMMWVOEF-UHFFFAOYSA-N
XLogP5.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 5027276) is 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Fc1ccc(-c2nn(-c3cccc(Br)c3)c3c2CCN3)c(Cl)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is CVZXPUSMMWVOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3/c18-10-2-1-3-12(8-10)23-17-14(6-7-21-17)16(22-23)13-5-4-11(20)9-15(13)19/h1-5,8-9,21H,6-7H2.
What are the key properties of 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 392.66 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 5027276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).