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

C18H12Cl2F3N3 — CID 4559253

IUPAC1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1cccc(-c2nn(-c3cccc(Cl)c3Cl)c3c2CCN3)c1
InChIInChI=1S/C18H12Cl2F3N3/c19-13-5-2-6-14(15(13)20)26-17-12(7-8-24-17)16(25-26)10-3-1-4-11(9-10)18(21,22)23/h1-6,9,24H,7-8H2
InChIKeyPPYZZIXKEAHRCV-UHFFFAOYSA-N
MW398.22 g/mol
LogP5.83
Rot. Bonds2

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

1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4559253) has the molecular formula C18H12Cl2F3N3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4559253
Molecular FormulaC18H12Cl2F3N3
Molecular Weight398.22 g/mol
Exact Mass397.04
IUPAC Name1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1cccc(-c2nn(-c3cccc(Cl)c3Cl)c3c2CCN3)c1
InChIInChI=1S/C18H12Cl2F3N3/c19-13-5-2-6-14(15(13)20)26-17-12(7-8-24-17)16(25-26)10-3-1-4-11(9-10)18(21,22)23/h1-6,9,24H,7-8H2
InChIKeyPPYZZIXKEAHRCV-UHFFFAOYSA-N
XLogP5.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.22
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5022048
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4010286
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5104450
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4255056
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3465961
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3624418
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4013665
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3922937
1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3643839
3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4983934
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3283344
1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3467099

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4559253) is 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1cccc(-c2nn(-c3cccc(Cl)c3Cl)c3c2CCN3)c1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is PPYZZIXKEAHRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3/c19-13-5-2-6-14(15(13)20)26-17-12(7-8-24-17)16(25-26)10-3-1-4-11(9-10)18(21,22)23/h1-6,9,24H,7-8H2.
What are the key properties of 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 398.22 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4559253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).