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

C19H13F6N3 — CID 3895890

IUPAC1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccccc1-c1nn(-c2ccccc2C(F)(F)F)c2c1CCN2
InChIInChI=1S/C19H13F6N3/c20-18(21,22)13-6-2-1-5-11(13)16-12-9-10-26-17(12)28(27-16)15-8-4-3-7-14(15)19(23,24)25/h1-8,26H,9-10H2
InChIKeyXVUOJTIHBNDNRY-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.54
Rot. Bonds2

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

1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3895890) has the molecular formula C19H13F6N3 and a molecular weight of 397.32 g/mol. Its IUPAC name is 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3895890
Molecular FormulaC19H13F6N3
Molecular Weight397.32 g/mol
Exact Mass397.10
IUPAC Name1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccccc1-c1nn(-c2ccccc2C(F)(F)F)c2c1CCN2
InChIInChI=1S/C19H13F6N3/c20-18(21,22)13-6-2-1-5-11(13)16-12-9-10-26-17(12)28(27-16)15-8-4-3-7-14(15)19(23,24)25/h1-8,26H,9-10H2
InChIKeyXVUOJTIHBNDNRY-UHFFFAOYSA-N
XLogP5.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3895890) is 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1ccccc1-c1nn(-c2ccccc2C(F)(F)F)c2c1CCN2.
What is the InChIKey of 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is XVUOJTIHBNDNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3/c20-18(21,22)13-6-2-1-5-11(13)16-12-9-10-26-17(12)28(27-16)15-8-4-3-7-14(15)19(23,24)25/h1-8,26H,9-10H2.
What are the key properties of 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 397.32 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3895890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).