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

C18H12ClF3IN3 — CID 5104450

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccc(Cl)c(-n2nc(-c3cccc(I)c3)c3c2NCC3)c1
InChIInChI=1S/C18H12ClF3IN3/c19-14-5-4-11(18(20,21)22)9-15(14)26-17-13(6-7-24-17)16(25-26)10-2-1-3-12(23)8-10/h1-5,8-9,24H,6-7H2
InChIKeyFAJOYCJRUHHHKK-UHFFFAOYSA-N
MW489.67 g/mol
LogP5.78
Rot. Bonds2

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 5104450) has the molecular formula C18H12ClF3IN3 and a molecular weight of 489.67 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID5104450
Molecular FormulaC18H12ClF3IN3
Molecular Weight489.67 g/mol
Exact Mass488.97
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccc(Cl)c(-n2nc(-c3cccc(I)c3)c3c2NCC3)c1
InChIInChI=1S/C18H12ClF3IN3/c19-14-5-4-11(18(20,21)22)9-15(14)26-17-13(6-7-24-17)16(25-26)10-2-1-3-12(23)8-10/h1-5,8-9,24H,6-7H2
InChIKeyFAJOYCJRUHHHKK-UHFFFAOYSA-N
XLogP5.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4010286
1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4559253
1-(3-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5022048
3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3933009
3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4559567
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5097130
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4642019
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3465961
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4013665
1-(2,5-dichlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3500540
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4255056
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3922937

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 5104450) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1ccc(Cl)c(-n2nc(-c3cccc(I)c3)c3c2NCC3)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is FAJOYCJRUHHHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3IN3/c19-14-5-4-11(18(20,21)22)9-15(14)26-17-13(6-7-24-17)16(25-26)10-2-1-3-12(23)8-10/h1-5,8-9,24H,6-7H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 489.67 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 5104450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).