1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C32H33F3N6O — CID 148970384

IUPAC1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(C(=O)Cn1nc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C32H33F3N6O/c1-6-20-10-8-11-21(7-2)28(20)41-29(23-12-9-13-25-22(23)14-15-36-25)24-17-39(31(4,5)30(24)38-41)27(42)18-40-19(3)16-26(37-40)32(33,34)35/h8-16,36H,6-7,17-18H2,1-5H3
InChIKeyPTTCTIQEWHAIJA-UHFFFAOYSA-N
MW574.65 g/mol
LogP6.95
Rot. Bonds6

About 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 148970384) has the molecular formula C32H33F3N6O and a molecular weight of 574.65 g/mol. Its IUPAC name is 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID148970384
Molecular FormulaC32H33F3N6O
Molecular Weight574.65 g/mol
Exact Mass574.27
IUPAC Name1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(C(=O)Cn1nc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C32H33F3N6O/c1-6-20-10-8-11-21(7-2)28(20)41-29(23-12-9-13-25-22(23)14-15-36-25)24-17-39(31(4,5)30(24)38-41)27(42)18-40-19(3)16-26(37-40)32(33,34)35/h8-16,36H,6-7,17-18H2,1-5H3
InChIKeyPTTCTIQEWHAIJA-UHFFFAOYSA-N
XLogP6.95
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 148970384) is 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(C(=O)Cn1nc(C(F)(F)F)cc1C)C2(C)C.
What is the InChIKey of 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is PTTCTIQEWHAIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O/c1-6-20-10-8-11-21(7-2)28(20)41-29(23-12-9-13-25-22(23)14-15-36-25)24-17-39(31(4,5)30(24)38-41)27(42)18-40-19(3)16-26(37-40)32(33,34)35/h8-16,36H,6-7,17-18H2,1-5H3.
What are the key properties of 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 574.65 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-diethylphenyl)-3-(1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 148970384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).