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

C21H19ClF3N3 — CID 5031210

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCC(C)c1ccccc1-n1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c1NCC2
InChIInChI=1S/C21H19ClF3N3/c1-12(2)14-5-3-4-6-18(14)28-20-15(9-10-26-20)19(27-28)13-7-8-17(22)16(11-13)21(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3
InChIKeyIIXGWAXVLVGDBX-UHFFFAOYSA-N
MW405.85 g/mol
LogP6.30
Rot. Bonds3

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

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 5031210) has the molecular formula C21H19ClF3N3 and a molecular weight of 405.85 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID5031210
Molecular FormulaC21H19ClF3N3
Molecular Weight405.85 g/mol
Exact Mass405.12
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCC(C)c1ccccc1-n1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c1NCC2
InChIInChI=1S/C21H19ClF3N3/c1-12(2)14-5-3-4-6-18(14)28-20-15(9-10-26-20)19(27-28)13-7-8-17(22)16(11-13)21(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3
InChIKeyIIXGWAXVLVGDBX-UHFFFAOYSA-N
XLogP6.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 5031210) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is CC(C)c1ccccc1-n1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c1NCC2.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is IIXGWAXVLVGDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3/c1-12(2)14-5-3-4-6-18(14)28-20-15(9-10-26-20)19(27-28)13-7-8-17(22)16(11-13)21(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 405.85 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 5031210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).