1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C27H27N3 — CID 4264881

IUPAC1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(C)c(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCC3)c1
InChIInChI=1S/C27H27N3/c1-19-13-14-20(2)26(17-19)30-27-23(15-16-28-27)25(29-30)18-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,24,28H,15-16,18H2,1-2H3
InChIKeyLWLLTABBVQBHFT-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.83
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 4264881) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID4264881
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(C)c(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCC3)c1
InChIInChI=1S/C27H27N3/c1-19-13-14-20(2)26(17-19)30-27-23(15-16-28-27)25(29-30)18-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,24,28H,15-16,18H2,1-2H3
InChIKeyLWLLTABBVQBHFT-UHFFFAOYSA-N
XLogP5.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 4264881) is 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Cc1ccc(C)c(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCC3)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is LWLLTABBVQBHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3/c1-19-13-14-20(2)26(17-19)30-27-23(15-16-28-27)25(29-30)18-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,24,28H,15-16,18H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 393.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 4264881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).