4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile

C17H16F3IN4O — CID 163931486

IUPAC4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile
SMILESCCI(C(=O)C1(C)CC(C(F)(F)F)=NN1)c1cc(C)c(C#N)cc1C#N
InChIInChI=1S/C17H16F3IN4O/c1-4-21(13-5-10(2)11(8-22)6-12(13)9-23)15(26)16(3)7-14(24-25-16)17(18,19)20/h5-6,25H,4,7H2,1-3H3
InChIKeyRJAYBYCFZXVQOM-UHFFFAOYSA-N
MW476.24 g/mol
LogP3.63
Rot. Bonds4

About 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile

4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile (PubChem CID 163931486) has the molecular formula C17H16F3IN4O and a molecular weight of 476.24 g/mol. Its IUPAC name is 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile
PubChem CID163931486
Molecular FormulaC17H16F3IN4O
Molecular Weight476.24 g/mol
Exact Mass476.03
IUPAC Name4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile
SMILESCCI(C(=O)C1(C)CC(C(F)(F)F)=NN1)c1cc(C)c(C#N)cc1C#N
InChIInChI=1S/C17H16F3IN4O/c1-4-21(13-5-10(2)11(8-22)6-12(13)9-23)15(26)16(3)7-14(24-25-16)17(18,19)20/h5-6,25H,4,7H2,1-3H3
InChIKeyRJAYBYCFZXVQOM-UHFFFAOYSA-N
XLogP3.63
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile (CID 163931486) is 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile is CCI(C(=O)C1(C)CC(C(F)(F)F)=NN1)c1cc(C)c(C#N)cc1C#N.
What is the InChIKey of 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile?
The InChIKey is RJAYBYCFZXVQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3IN4O/c1-4-21(13-5-10(2)11(8-22)6-12(13)9-23)15(26)16(3)7-14(24-25-16)17(18,19)20/h5-6,25H,4,7H2,1-3H3.
What are the key properties of 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile?
4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile has a molecular weight of 476.24 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carbonyl]-λ3-iodanyl]-6-methylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 163931486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).